3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C20H19ClN4O2 — CID 137296429

IUPAC3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3cc(C)c(O)c(C)c3)[nH]n2)c(Cl)c1
InChIInChI=1S/C20H19ClN4O2/c1-11-4-5-15(16(21)6-11)17-9-18(24-23-17)20(27)25-22-10-14-7-12(2)19(26)13(3)8-14/h4-10,26H,1-3H3,(H,23,24)(H,25,27)/b22-10+
InChIKeyRPSBSJOBGXZIIN-LSHDLFTRSA-N
MW382.85 g/mol
LogP4.12
Rot. Bonds4

About 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 137296429) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID137296429
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3cc(C)c(O)c(C)c3)[nH]n2)c(Cl)c1
InChIInChI=1S/C20H19ClN4O2/c1-11-4-5-15(16(21)6-11)17-9-18(24-23-17)20(27)25-22-10-14-7-12(2)19(26)13(3)8-14/h4-10,26H,1-3H3,(H,23,24)(H,25,27)/b22-10+
InChIKeyRPSBSJOBGXZIIN-LSHDLFTRSA-N
XLogP4.12
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

3-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135547185
3-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3438135
3-(2-chlorophenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136851853
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 135842092
methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5445489
4-chloro-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137021928
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 136861796
3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128544
ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142259070
2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4002314
3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135635871

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 137296429) is 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/c3cc(C)c(O)c(C)c3)[nH]n2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is RPSBSJOBGXZIIN-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-11-4-5-15(16(21)6-11)17-9-18(24-23-17)20(27)25-22-10-14-7-12(2)19(26)13(3)8-14/h4-10,26H,1-3H3,(H,23,24)(H,25,27)/b22-10+.
What are the key properties of 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 382.85 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 137296429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).