5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

C26H21Cl3N4O3 — CID 127034012

IUPAC5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)cc3)c2C)cc1OC
InChIInChI=1S/C26H21Cl3N4O3/c1-15-24(26(34)31-30-14-16-4-11-22(35-2)23(12-16)36-3)32-33(19-9-10-20(28)21(29)13-19)25(15)17-5-7-18(27)8-6-17/h4-14H,1-3H3,(H,31,34)/b30-14+
InChIKeyYPQWGKXLKKCYDD-AMVVHIIESA-N
MW543.84 g/mol
LogP6.59
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (PubChem CID 127034012) has the molecular formula C26H21Cl3N4O3 and a molecular weight of 543.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
PubChem CID127034012
Molecular FormulaC26H21Cl3N4O3
Molecular Weight543.84 g/mol
Exact Mass542.07
IUPAC Name5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)cc3)c2C)cc1OC
InChIInChI=1S/C26H21Cl3N4O3/c1-15-24(26(34)31-30-14-16-4-11-22(35-2)23(12-16)36-3)32-33(19-9-10-20(28)21(29)13-19)25(15)17-5-7-18(27)8-6-17/h4-14H,1-3H3,(H,31,34)/b30-14+
InChIKeyYPQWGKXLKKCYDD-AMVVHIIESA-N
XLogP6.59
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.84
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-3-(4-chlorophenyl)-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6866068
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-benzyl-3-(4-chlorophenyl)pyrazole-5-carboxamide
CID 25148175
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091078
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137175254
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 127034011
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide
CID 127034024
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 136663660
5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091056
5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 137091057
1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091058
1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091059
1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 137091062

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (CID 127034012) is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)cc3)c2C)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The InChIKey is YPQWGKXLKKCYDD-AMVVHIIESA-N. The full InChI is InChI=1S/C26H21Cl3N4O3/c1-15-24(26(34)31-30-14-16-4-11-22(35-2)23(12-16)36-3)32-33(19-9-10-20(28)21(29)13-19)25(15)17-5-7-18(27)8-6-17/h4-14H,1-3H3,(H,31,34)/b30-14+.
What are the key properties of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide has a molecular weight of 543.84 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 127034012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).