1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide

C27H17Cl2N5O — CID 46224951

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)Nc2cnc3ccccc3c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H17Cl2N5O/c28-19-11-9-17(10-12-19)26-21(13-14-30)25(33-34(26)24-8-4-2-6-22(24)29)27(35)32-20-15-18-5-1-3-7-23(18)31-16-20/h1-12,15-16H,13H2,(H,32,35)
InChIKeyUPGMTVZTKSVXPE-UHFFFAOYSA-N
MW498.37 g/mol
LogP6.71
Rot. Bonds5

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide (PubChem CID 46224951) has the molecular formula C27H17Cl2N5O and a molecular weight of 498.37 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide
PubChem CID46224951
Molecular FormulaC27H17Cl2N5O
Molecular Weight498.37 g/mol
Exact Mass497.08
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)Nc2cnc3ccccc3c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H17Cl2N5O/c28-19-11-9-17(10-12-19)26-21(13-14-30)25(33-34(26)24-8-4-2-6-22(24)29)27(35)32-20-15-18-5-1-3-7-23(18)31-16-20/h1-12,15-16H,13H2,(H,32,35)
InChIKeyUPGMTVZTKSVXPE-UHFFFAOYSA-N
XLogP6.71
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 56.71
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-quinolin-3-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide (CID 46224951) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide is N#CCc1c(C(=O)Nc2cnc3ccccc3c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide?
The InChIKey is UPGMTVZTKSVXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N5O/c28-19-11-9-17(10-12-19)26-21(13-14-30)25(33-34(26)24-8-4-2-6-22(24)29)27(35)32-20-15-18-5-1-3-7-23(18)31-16-20/h1-12,15-16H,13H2,(H,32,35).
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-quinolin-3-ylpyrazole-3-carboxamide has a molecular weight of 498.37 g/mol, XLogP of 6.71, 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-quinolin-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 46224951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).