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3-bromo-1H-pyrazole-4-carbonitrile

3-bromo-1H-pyrazole-4-carbonitrile

CAS: 1703808-52-9

Formula: C4H2BrN3

SMILES: BrC1=NNC=C1C#N

IUPAC: 3-bromo-1H-pyrazole-4-carbonitrile

InChI: InChI=1S/C4H2BrN3/c5-4-3(1-6)2-7-8-4/h2H,(H,7,8)

Composition: C (27.93%), H (1.17%), Br (46.46%), N (24.43%)

Molar Mass: 171.985

Atom Count: 10

Heavy Atom Count: 8

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 170.94321
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey DGIXZUREPHIFMM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 33.93
Topological Polar Surface Area 52.47
Polarizability 12.09
Ring Count 1
Rotatable Bond Count 0

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