5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide

C26H19Cl3N4O3 — CID 127034024

IUPAC5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc3c(c2)OCCO3)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl3N4O3/c1-15-24(26(34)31-30-14-16-2-9-22-23(12-16)36-11-10-35-22)32-33(19-7-8-20(28)21(29)13-19)25(15)17-3-5-18(27)6-4-17/h2-9,12-14H,10-11H2,1H3,(H,31,34)/b30-14+
InChIKeyCASMYVSQCTZFAO-AMVVHIIESA-N
MW541.82 g/mol
LogP6.34
Rot. Bonds5

About 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide (PubChem CID 127034024) has the molecular formula C26H19Cl3N4O3 and a molecular weight of 541.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide
PubChem CID127034024
Molecular FormulaC26H19Cl3N4O3
Molecular Weight541.82 g/mol
Exact Mass540.05
IUPAC Name5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc3c(c2)OCCO3)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H19Cl3N4O3/c1-15-24(26(34)31-30-14-16-2-9-22-23(12-16)36-11-10-35-22)32-33(19-7-8-20(28)21(29)13-19)25(15)17-3-5-18(27)6-4-17/h2-9,12-14H,10-11H2,1H3,(H,31,34)/b30-14+
InChIKeyCASMYVSQCTZFAO-AMVVHIIESA-N
XLogP6.34
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 56.34
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

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)-(3,4-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 127034012
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-(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
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091075
1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-phenylpyrazole-3-carboxamide
CID 137091076
1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091079

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide (CID 127034024) is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)N/N=C/c2ccc3c(c2)OCCO3)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide?
The InChIKey is CASMYVSQCTZFAO-AMVVHIIESA-N. The full InChI is InChI=1S/C26H19Cl3N4O3/c1-15-24(26(34)31-30-14-16-2-9-22-23(12-16)36-11-10-35-22)32-33(19-7-8-20(28)21(29)13-19)25(15)17-3-5-18(27)6-4-17/h2-9,12-14H,10-11H2,1H3,(H,31,34)/b30-14+.
What are the key properties of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide has a molecular weight of 541.82 g/mol, XLogP of 6.34, 5 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)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 127034024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).