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methyl 4-iodo-1H-pyrazole-3-carboxylate

methyl 4-iodo-1H-pyrazole-3-carboxylate

CAS: 136944-79-1

Formula: C5H5IN2O2

SMILES: COC(=O)C1=NNC=C1I

IUPAC: methyl 4-iodo-1H-pyrazole-3-carboxylate

InChI: InChI=1S/C5H5IN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)

Composition: C (23.83%), H (2.00%), I (50.36%), N (11.12%), O (12.70%)

Molar Mass: 252.011

Atom Count: 15

Heavy Atom Count: 10

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 251.93957
Formal Charge 0
FSP3 0.2
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey ZRVNKQJWKJVSSF-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 44.76
Topological Polar Surface Area 54.98
Polarizability 17.12
Ring Count 1
Rotatable Bond Count 2

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