3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile

C11H7ClFN3 — CID 103912311

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(Cn2cc(Cl)cn2)c1F
InChIInChI=1S/C11H7ClFN3/c12-10-5-15-16(7-10)6-9-3-1-2-8(4-14)11(9)13/h1-3,5,7H,6H2
InChIKeyJONPYNDUDHDXPV-UHFFFAOYSA-N
MW235.65 g/mol
LogP2.60
Rot. Bonds2

About 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile

3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 103912311) has the molecular formula C11H7ClFN3 and a molecular weight of 235.65 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID103912311
Molecular FormulaC11H7ClFN3
Molecular Weight235.65 g/mol
Exact Mass235.03
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(Cn2cc(Cl)cn2)c1F
InChIInChI=1S/C11H7ClFN3/c12-10-5-15-16(7-10)6-9-3-1-2-8(4-14)11(9)13/h1-3,5,7H,6H2
InChIKeyJONPYNDUDHDXPV-UHFFFAOYSA-N
XLogP2.60
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637
3-[(4-chloropyrazol-1-yl)methyl]-2-methylaniline
CID 61036281
2-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219428
2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]benzonitrile
CID 15788940
2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
CID 61036280
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 103912299
2-(pyrrolo[2,3-d]pyridazin-6-ylmethyl)benzonitrile
CID 175944571
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-2-fluorobenzonitrile
CID 103912112
8-[(4-chloropyrazol-1-yl)methyl]-6-fluoroquinoline
CID 52731668
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
1-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 102859553

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile (CID 103912311) is 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile is N#Cc1cccc(Cn2cc(Cl)cn2)c1F.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is JONPYNDUDHDXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3/c12-10-5-15-16(7-10)6-9-3-1-2-8(4-14)11(9)13/h1-3,5,7H,6H2.
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile?
3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 235.65 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103912311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).