1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide

C23H14Cl3N5O — CID 46224950

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)Nc2cccnc2Cl)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl3N5O/c24-15-9-7-14(8-10-15)21-16(11-12-27)20(23(32)29-18-5-3-13-28-22(18)26)30-31(21)19-6-2-1-4-17(19)25/h1-10,13H,11H2,(H,29,32)
InChIKeyARDOVZGGFDHOFM-UHFFFAOYSA-N
MW482.76 g/mol
LogP6.21
Rot. Bonds5

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide (PubChem CID 46224950) has the molecular formula C23H14Cl3N5O and a molecular weight of 482.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide
PubChem CID46224950
Molecular FormulaC23H14Cl3N5O
Molecular Weight482.76 g/mol
Exact Mass481.03
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)Nc2cccnc2Cl)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl3N5O/c24-15-9-7-14(8-10-15)21-16(11-12-27)20(23(32)29-18-5-3-13-28-22(18)26)30-31(21)19-6-2-1-4-17(19)25/h1-10,13H,11H2,(H,29,32)
InChIKeyARDOVZGGFDHOFM-UHFFFAOYSA-N
XLogP6.21
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide (CID 46224950) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide is N#CCc1c(C(=O)Nc2cccnc2Cl)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide?
The InChIKey is ARDOVZGGFDHOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3N5O/c24-15-9-7-14(8-10-15)21-16(11-12-27)20(23(32)29-18-5-3-13-28-22(18)26)30-31(21)19-6-2-1-4-17(19)25/h1-10,13H,11H2,(H,29,32).
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide has a molecular weight of 482.76 g/mol, XLogP of 6.21, 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)-N-(2-chloro-3-pyridinyl)-4-(cyanomethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46224950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).