4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile

C20H15F4N3 — CID 57401854

IUPAC4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C20H15F4N3/c1-12-18(9-14-3-6-16(21)7-4-14)13(2)27(26-12)17-8-5-15(11-25)19(10-17)20(22,23)24/h3-8,10H,9H2,1-2H3
InChIKeyANRVJQZMCWCTRO-UHFFFAOYSA-N
MW373.35 g/mol
LogP5.11
Rot. Bonds3

About 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 57401854) has the molecular formula C20H15F4N3 and a molecular weight of 373.35 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID57401854
Molecular FormulaC20H15F4N3
Molecular Weight373.35 g/mol
Exact Mass373.12
IUPAC Name4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C20H15F4N3/c1-12-18(9-14-3-6-16(21)7-4-14)13(2)27(26-12)17-8-5-15(11-25)19(10-17)20(22,23)24/h3-8,10H,9H2,1-2H3
InChIKeyANRVJQZMCWCTRO-UHFFFAOYSA-N
XLogP5.11
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.35
LogP ≤ 55.11
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]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 57401854) is 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(F)cc1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ANRVJQZMCWCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3/c1-12-18(9-14-3-6-16(21)7-4-14)13(2)27(26-12)17-8-5-15(11-25)19(10-17)20(22,23)24/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 373.35 g/mol, XLogP of 5.11, 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]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 57401854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).