3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile

C14H12BrN3 — CID 172990860

IUPAC3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(Br)cc(-c2cnn(CC3CC3)c2)c1
InChIInChI=1S/C14H12BrN3/c15-14-4-11(6-16)3-12(5-14)13-7-17-18(9-13)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2
InChIKeyUCOPTADFNWDZPQ-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.59
Rot. Bonds3

About 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile

3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile (PubChem CID 172990860) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
PubChem CID172990860
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
SMILESN#Cc1cc(Br)cc(-c2cnn(CC3CC3)c2)c1
InChIInChI=1S/C14H12BrN3/c15-14-4-11(6-16)3-12(5-14)13-7-17-18(9-13)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2
InChIKeyUCOPTADFNWDZPQ-UHFFFAOYSA-N
XLogP3.59
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172990879
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-fluorobenzonitrile
CID 172990845
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
CID 172989938
3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990967
3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile
CID 172990854
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990985
3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172990853
3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile
CID 172990882
2,6-dichloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]pyridine
CID 163201424
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile
CID 175670329
3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 170855202

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile (CID 172990860) is 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile is N#Cc1cc(Br)cc(-c2cnn(CC3CC3)c2)c1.
What is the InChIKey of 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is UCOPTADFNWDZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c15-14-4-11(6-16)3-12(5-14)13-7-17-18(9-13)8-10-1-2-10/h3-5,7,9-10H,1-2,8H2.
What are the key properties of 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile?
3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 302.18 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 172990860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).