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

C19H16FN3 — CID 57391350

IUPAC4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C19H16FN3/c1-13-19(11-15-3-7-17(20)8-4-15)14(2)23(22-13)18-9-5-16(12-21)6-10-18/h3-10H,11H2,1-2H3
InChIKeyRGTOVMNBRPZHNO-UHFFFAOYSA-N
MW305.36 g/mol
LogP4.09
Rot. Bonds3

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

4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 57391350) has the molecular formula C19H16FN3 and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID57391350
Molecular FormulaC19H16FN3
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C19H16FN3/c1-13-19(11-15-3-7-17(20)8-4-15)14(2)23(22-13)18-9-5-16(12-21)6-10-18/h3-10H,11H2,1-2H3
InChIKeyRGTOVMNBRPZHNO-UHFFFAOYSA-N
XLogP4.09
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 57391350) is 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)cc2)c(C)c1Cc1ccc(F)cc1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is RGTOVMNBRPZHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3/c1-13-19(11-15-3-7-17(20)8-4-15)14(2)23(22-13)18-9-5-16(12-21)6-10-18/h3-10H,11H2,1-2H3.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 305.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 57391350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).