3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

C19H15ClFN3 — CID 57401855

IUPAC3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C19H15ClFN3/c1-12-17(9-14-3-6-16(21)7-4-14)13(2)24(23-12)19-8-5-15(11-22)10-18(19)20/h3-8,10H,9H2,1-2H3
InChIKeyMQQBJQWLIILIBT-UHFFFAOYSA-N
MW339.80 g/mol
LogP4.74
Rot. Bonds3

About 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 57401855) has the molecular formula C19H15ClFN3 and a molecular weight of 339.80 g/mol. Its IUPAC name is 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID57401855
Molecular FormulaC19H15ClFN3
Molecular Weight339.80 g/mol
Exact Mass339.09
IUPAC Name3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C19H15ClFN3/c1-12-17(9-14-3-6-16(21)7-4-14)13(2)24(23-12)19-8-5-15(11-22)10-18(19)20/h3-8,10H,9H2,1-2H3
InChIKeyMQQBJQWLIILIBT-UHFFFAOYSA-N
XLogP4.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 57401855) is 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1.
What is the InChIKey of 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is MQQBJQWLIILIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3/c1-12-17(9-14-3-6-16(21)7-4-14)13(2)24(23-12)19-8-5-15(11-22)10-18(19)20/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 339.80 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 57401855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).