ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

CAS: 6076-14-8

Formula: C7H9BrN2O2

SMILES: CCOC(=O)C1=NNC(C)=C1Br

IUPAC: ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

InChI: InChI=1S/C7H9BrN2O2/c1-3-12-7(11)6-5(8)4(2)9-10-6/h3H2,1-2H3,(H,9,10)

Composition: C (36.07%), H (3.89%), Br (34.28%), N (12.02%), O (13.73%)

Molar Mass: 233.065

Atom Count: 21

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	231.984741
Formal Charge	0
FSP3	0.43
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	GNTNGOQWBKVXKE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.92
Topological Polar Surface Area	54.98
Polarizability	18.22
Ring Count	1
Rotatable Bond Count	3

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