N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide

C29H24N4O3 — CID 137059878

IUPACN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(-c3ccc4ccccc4c3)n(-c3cccc(C)c3)n2)c1O
InChIInChI=1S/C29H24N4O3/c1-19-7-5-11-24(15-19)33-26(22-14-13-20-8-3-4-9-21(20)16-22)17-25(32-33)29(35)31-30-18-23-10-6-12-27(36-2)28(23)34/h3-18,34H,1-2H3,(H,31,35)/b30-18-
InChIKeyXXIZHNLNSNHHIC-YKQZZPSBSA-N
MW476.54 g/mol
LogP5.48
Rot. Bonds6

About N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide (PubChem CID 137059878) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide
PubChem CID137059878
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(-c3ccc4ccccc4c3)n(-c3cccc(C)c3)n2)c1O
InChIInChI=1S/C29H24N4O3/c1-19-7-5-11-24(15-19)33-26(22-14-13-20-8-3-4-9-21(20)16-22)17-25(32-33)29(35)31-30-18-23-10-6-12-27(36-2)28(23)34/h3-18,34H,1-2H3,(H,31,35)/b30-18-
InChIKeyXXIZHNLNSNHHIC-YKQZZPSBSA-N
XLogP5.48
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.48
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

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide
CID 137059532
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 3762152
(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858303
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 136750123
(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 135688928
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methoxy-1H-indole-2-carboxamide
CID 136792678
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylpyridine-4-carboxamide
CID 146020487
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
3-methyl-N-[(Z)-naphthalen-2-ylmethylideneamino]benzamide
CID 5407114
[2-methoxy-6-[(Z)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 92847965
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135642323

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide (CID 137059878) is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide is COc1cccc(/C=N\NC(=O)c2cc(-c3ccc4ccccc4c3)n(-c3cccc(C)c3)n2)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide?
The InChIKey is XXIZHNLNSNHHIC-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-19-7-5-11-24(15-19)33-26(22-14-13-20-8-3-4-9-21(20)16-22)17-25(32-33)29(35)31-30-18-23-10-6-12-27(36-2)28(23)34/h3-18,34H,1-2H3,(H,31,35)/b30-18-.
What are the key properties of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide?
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 5.48, 6 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-naphthalen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 137059878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).