4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile

C25H14ClFN4S — CID 45277254

IUPAC4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(-c3cc(-c4ccc(Cl)cc4)n(-c4ccc(F)cc4)n3)n2)cc1
InChIInChI=1S/C25H14ClFN4S/c26-19-7-5-18(6-8-19)24-13-22(30-31(24)21-11-9-20(27)10-12-21)25-29-23(15-32-25)17-3-1-16(14-28)2-4-17/h1-13,15H
InChIKeyFLWHAHCMNWNPAE-UHFFFAOYSA-N
MW456.93 g/mol
LogP6.99
Rot. Bonds4

About 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 45277254) has the molecular formula C25H14ClFN4S and a molecular weight of 456.93 g/mol. Its IUPAC name is 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID45277254
Molecular FormulaC25H14ClFN4S
Molecular Weight456.93 g/mol
Exact Mass456.06
IUPAC Name4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(-c3cc(-c4ccc(Cl)cc4)n(-c4ccc(F)cc4)n3)n2)cc1
InChIInChI=1S/C25H14ClFN4S/c26-19-7-5-18(6-8-19)24-13-22(30-31(24)21-11-9-20(27)10-12-21)25-29-23(15-32-25)17-3-1-16(14-28)2-4-17/h1-13,15H
InChIKeyFLWHAHCMNWNPAE-UHFFFAOYSA-N
XLogP6.99
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile (CID 45277254) is 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(-c3cc(-c4ccc(Cl)cc4)n(-c4ccc(F)cc4)n3)n2)cc1.
What is the InChIKey of 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is FLWHAHCMNWNPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClFN4S/c26-19-7-5-18(6-8-19)24-13-22(30-31(24)21-11-9-20(27)10-12-21)25-29-23(15-32-25)17-3-1-16(14-28)2-4-17/h1-13,15H.
What are the key properties of 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 456.93 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 45277254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).