5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide

C26H19Cl3N4O — CID 127034277

IUPAC5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide
SMILESCc1c(C(=O)N/N=C/C=C/c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl3N4O/c1-17-24(26(34)31-30-15-5-8-18-6-3-2-4-7-18)32-33(21-13-14-22(28)23(29)16-21)25(17)19-9-11-20(27)12-10-19/h2-16H,1H3,(H,31,34)/b8-5+,30-15+
InChIKeyDIFQZKNPKDXLMC-GTJGNHKFSA-N
MW509.82 g/mol
LogP7.24
Rot. Bonds6

About 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide (PubChem CID 127034277) has the molecular formula C26H19Cl3N4O and a molecular weight of 509.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide
PubChem CID127034277
Molecular FormulaC26H19Cl3N4O
Molecular Weight509.82 g/mol
Exact Mass508.06
IUPAC Name5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide
SMILESCc1c(C(=O)N/N=C/C=C/c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl3N4O/c1-17-24(26(34)31-30-15-5-8-18-6-3-2-4-7-18)32-33(21-13-14-22(28)23(29)16-21)25(17)19-9-11-20(27)12-10-19/h2-16H,1H3,(H,31,34)/b8-5+,30-15+
InChIKeyDIFQZKNPKDXLMC-GTJGNHKFSA-N
XLogP7.24
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide (CID 127034277) is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide is Cc1c(C(=O)N/N=C/C=C/c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide?
The InChIKey is DIFQZKNPKDXLMC-GTJGNHKFSA-N. The full InChI is InChI=1S/C26H19Cl3N4O/c1-17-24(26(34)31-30-15-5-8-18-6-3-2-4-7-18)32-33(21-13-14-22(28)23(29)16-21)25(17)19-9-11-20(27)12-10-19/h2-16H,1H3,(H,31,34)/b8-5+,30-15+.
What are the key properties of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide has a molecular weight of 509.82 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 127034277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).