1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide

C19H16Cl2N4O3 — CID 135411633

IUPAC1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C19H16Cl2N4O3/c1-28-15-4-5-18(26)13(8-15)10-22-23-19(27)17-6-7-25(24-17)11-12-2-3-14(20)9-16(12)21/h2-10,26H,11H2,1H3,(H,23,27)/b22-10+
InChIKeySKIXMQOLWOFYCM-LSHDLFTRSA-N
MW419.27 g/mol
LogP3.72
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 135411633) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID135411633
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C19H16Cl2N4O3/c1-28-15-4-5-18(26)13(8-15)10-22-23-19(27)17-6-7-25(24-17)11-12-2-3-14(20)9-16(12)21/h2-10,26H,11H2,1H3,(H,23,27)/b22-10+
InChIKeySKIXMQOLWOFYCM-LSHDLFTRSA-N
XLogP3.72
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411642
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1027712
N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
CID 4061034
N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
CID 51388939
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 135411501
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392
1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1364724
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
CID 19577381
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 136863964
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]benzamide
CID 51061983
N-(2,5-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
CID 135567726

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 135411633) is 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide is COc1ccc(O)c(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)c1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is SKIXMQOLWOFYCM-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c1-28-15-4-5-18(26)13(8-15)10-22-23-19(27)17-6-7-25(24-17)11-12-2-3-14(20)9-16(12)21/h2-10,26H,11H2,1H3,(H,23,27)/b22-10+.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 419.27 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 135411633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).