1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide

C24H14Cl2F3N5O — CID 46224923

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H14Cl2F3N5O/c25-15-7-5-14(6-8-15)22-17(11-12-30)21(33-34(22)19-4-2-1-3-18(19)26)23(35)32-16-9-10-20(31-13-16)24(27,28)29/h1-10,13H,11H2,(H,32,35)
InChIKeySKZVTNBNJGVZRH-UHFFFAOYSA-N
MW516.31 g/mol
LogP6.58
Rot. Bonds5

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide (PubChem CID 46224923) has the molecular formula C24H14Cl2F3N5O and a molecular weight of 516.31 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
PubChem CID46224923
Molecular FormulaC24H14Cl2F3N5O
Molecular Weight516.31 g/mol
Exact Mass515.05
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H14Cl2F3N5O/c25-15-7-5-14(6-8-15)22-17(11-12-30)21(33-34(22)19-4-2-1-3-18(19)26)23(35)32-16-9-10-20(31-13-16)24(27,28)29/h1-10,13H,11H2,(H,32,35)
InChIKeySKZVTNBNJGVZRH-UHFFFAOYSA-N
XLogP6.58
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.31
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide (CID 46224923) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide is N#CCc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide?
The InChIKey is SKZVTNBNJGVZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F3N5O/c25-15-7-5-14(6-8-15)22-17(11-12-30)21(33-34(22)19-4-2-1-3-18(19)26)23(35)32-16-9-10-20(31-13-16)24(27,28)29/h1-10,13H,11H2,(H,32,35).
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 516.31 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 46224923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).