1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H17ClF3N5O — CID 24593818

IUPAC1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCn1c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)nc2ccccc21
InChIInChI=1S/C21H17ClF3N5O/c1-2-11-29-17-6-4-3-5-16(17)27-20(29)28-19(31)15-12-26-30(18(15)21(23,24)25)14-9-7-13(22)8-10-14/h3-10,12H,2,11H2,1H3,(H,27,28,31)
InChIKeyYYMWVDYZKSIXGO-UHFFFAOYSA-N
MW447.85 g/mol
LogP5.56
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 24593818) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID24593818
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCn1c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)nc2ccccc21
InChIInChI=1S/C21H17ClF3N5O/c1-2-11-29-17-6-4-3-5-16(17)27-20(29)28-19(31)15-12-26-30(18(15)21(23,24)25)14-9-7-13(22)8-10-14/h3-10,12H,2,11H2,1H3,(H,27,28,31)
InChIKeyYYMWVDYZKSIXGO-UHFFFAOYSA-N
XLogP5.56
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.85
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 24593818) is 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCCn1c(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)nc2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YYMWVDYZKSIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c1-2-11-29-17-6-4-3-5-16(17)27-20(29)28-19(31)15-12-26-30(18(15)21(23,24)25)14-9-7-13(22)8-10-14/h3-10,12H,2,11H2,1H3,(H,27,28,31).
What are the key properties of 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 447.85 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24593818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).