1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide

C23H23Cl2N7O — CID 177169501

IUPAC1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCC(C)(c3cnn(C)c3)c3cccc(Cl)n3)c2C)c(Cl)c1
InChIInChI=1S/C23H23Cl2N7O/c1-14-8-9-18(17(24)10-14)32-15(2)21(29-30-32)22(33)26-13-23(3,16-11-27-31(4)12-16)19-6-5-7-20(25)28-19/h5-12H,13H2,1-4H3,(H,26,33)
InChIKeyZIPBNQOCAFKCMQ-UHFFFAOYSA-N
MW484.39 g/mol
LogP4.06
Rot. Bonds6

About 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide

1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide (PubChem CID 177169501) has the molecular formula C23H23Cl2N7O and a molecular weight of 484.39 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide
PubChem CID177169501
Molecular FormulaC23H23Cl2N7O
Molecular Weight484.39 g/mol
Exact Mass483.13
IUPAC Name1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCC(C)(c3cnn(C)c3)c3cccc(Cl)n3)c2C)c(Cl)c1
InChIInChI=1S/C23H23Cl2N7O/c1-14-8-9-18(17(24)10-14)32-15(2)21(29-30-32)22(33)26-13-23(3,16-11-27-31(4)12-16)19-6-5-7-20(25)28-19/h5-12H,13H2,1-4H3,(H,26,33)
InChIKeyZIPBNQOCAFKCMQ-UHFFFAOYSA-N
XLogP4.06
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(6-cyclopropyl-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-1-(2,4-difluorophenyl)triazole-4-carboxamide
CID 171488960
1-(4-chloro-2-fluorophenyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 71998737
N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)butyl]-5-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 167452006
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
CID 111458491
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
1-(2-chloro-5-methylphenyl)-N-(2-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 16649119
1-(2-chloro-5-methylphenyl)-N-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 9152359
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,3-dimethylbenzamide
CID 111458743
N-(5-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 2141051
(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide (CID 177169501) is 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCC(C)(c3cnn(C)c3)c3cccc(Cl)n3)c2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide?
The InChIKey is ZIPBNQOCAFKCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N7O/c1-14-8-9-18(17(24)10-14)32-15(2)21(29-30-32)22(33)26-13-23(3,16-11-27-31(4)12-16)19-6-5-7-20(25)28-19/h5-12H,13H2,1-4H3,(H,26,33).
What are the key properties of 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide?
1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide has a molecular weight of 484.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-N-[2-(6-chloro-2-pyridinyl)-2-(1-methylpyrazol-4-yl)propyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 177169501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).