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

C18H13ClFN3 — CID 57391351

IUPAC2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1
InChIInChI=1S/C18H13ClFN3/c1-11-18(13-3-6-15(20)7-4-13)12(2)23(22-11)16-8-5-14(10-21)17(19)9-16/h3-9H,1-2H3
InChIKeyPEIRPJCUYQRMEP-UHFFFAOYSA-N
MW325.77 g/mol
LogP4.82
Rot. Bonds2

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

2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 57391351) has the molecular formula C18H13ClFN3 and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID57391351
Molecular FormulaC18H13ClFN3
Molecular Weight325.77 g/mol
Exact Mass325.08
IUPAC Name2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1
InChIInChI=1S/C18H13ClFN3/c1-11-18(13-3-6-15(20)7-4-13)12(2)23(22-11)16-8-5-14(10-21)17(19)9-16/h3-9H,1-2H3
InChIKeyPEIRPJCUYQRMEP-UHFFFAOYSA-N
XLogP4.82
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 54.82
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-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 57391351) is 2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1.
What is the InChIKey of 2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is PEIRPJCUYQRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3/c1-11-18(13-3-6-15(20)7-4-13)12(2)23(22-11)16-8-5-14(10-21)17(19)9-16/h3-9H,1-2H3.
What are the key properties of 2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile?
2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 325.77 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 57391351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).