N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide

C31H26N4O3 — CID 137059532

IUPACN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3cccc(C)c3)n2)c1O
InChIInChI=1S/C31H26N4O3/c1-21-8-6-12-26(18-21)35-28(24-16-14-23(15-17-24)22-9-4-3-5-10-22)19-27(34-35)31(37)33-32-20-25-11-7-13-29(38-2)30(25)36/h3-20,36H,1-2H3,(H,33,37)/b32-20-
InChIKeyAOHRPBKAGDSJKJ-RGXNXFOYSA-N
MW502.57 g/mol
LogP5.99
Rot. Bonds7

About N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide (PubChem CID 137059532) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide
PubChem CID137059532
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3cccc(C)c3)n2)c1O
InChIInChI=1S/C31H26N4O3/c1-21-8-6-12-26(18-21)35-28(24-16-14-23(15-17-24)22-9-4-3-5-10-22)19-27(34-35)31(37)33-32-20-25-11-7-13-29(38-2)30(25)36/h3-20,36H,1-2H3,(H,33,37)/b32-20-
InChIKeyAOHRPBKAGDSJKJ-RGXNXFOYSA-N
XLogP5.99
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.99
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide (CID 137059532) is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide is COc1cccc(/C=N\NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)n(-c3cccc(C)c3)n2)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide?
The InChIKey is AOHRPBKAGDSJKJ-RGXNXFOYSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-21-8-6-12-26(18-21)35-28(24-16-14-23(15-17-24)22-9-4-3-5-10-22)19-27(34-35)31(37)33-32-20-25-11-7-13-29(38-2)30(25)36/h3-20,36H,1-2H3,(H,33,37)/b32-20-.
What are the key properties of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide?
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 137059532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).