2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

C20H17ClFN3 — CID 57400047

IUPAC2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3/c1-13-19(10-5-15-3-7-17(22)8-4-15)14(2)25(24-13)18-9-6-16(12-23)20(21)11-18/h3-4,6-9,11H,5,10H2,1-2H3
InChIKeyCUFOUBWWDMDBOO-UHFFFAOYSA-N
MW353.83 g/mol
LogP4.94
Rot. Bonds4

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

2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 57400047) has the molecular formula C20H17ClFN3 and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID57400047
Molecular FormulaC20H17ClFN3
Molecular Weight353.83 g/mol
Exact Mass353.11
IUPAC Name2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3/c1-13-19(10-5-15-3-7-17(22)8-4-15)14(2)25(24-13)18-9-6-16(12-23)20(21)11-18/h3-4,6-9,11H,5,10H2,1-2H3
InChIKeyCUFOUBWWDMDBOO-UHFFFAOYSA-N
XLogP4.94
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 57400047) is 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(F)cc1.
What is the InChIKey of 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is CUFOUBWWDMDBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3/c1-13-19(10-5-15-3-7-17(22)8-4-15)14(2)25(24-13)18-9-6-16(12-23)20(21)11-18/h3-4,6-9,11H,5,10H2,1-2H3.
What are the key properties of 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 353.83 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[2-(4-fluorophenyl)ethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 57400047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).