ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C21H24N4O3 — CID 142259070

IUPACethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCC.COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc(C)c1O
InChIInChI=1S/C19H18N4O3.C2H6/c1-12-8-13(9-17(26-2)18(12)24)11-20-23-19(25)16-10-15(21-22-16)14-6-4-3-5-7-14;1-2/h3-11,24H,1-2H3,(H,21,22)(H,23,25);1-2H3/b20-11+;
InChIKeyXTZVOFSIOQWNNL-DOELHFPHSA-N
MW380.45 g/mol
LogP3.89
Rot. Bonds5

About ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 142259070) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Nameethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID142259070
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nameethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCC.COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc(C)c1O
InChIInChI=1S/C19H18N4O3.C2H6/c1-12-8-13(9-17(26-2)18(12)24)11-20-23-19(25)16-10-15(21-22-16)14-6-4-3-5-7-14;1-2/h3-11,24H,1-2H3,(H,21,22)(H,23,25);1-2H3/b20-11+;
InChIKeyXTZVOFSIOQWNNL-DOELHFPHSA-N
XLogP3.89
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135647068
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 136791885
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 1362157
N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135446787
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 136874839
3-phenyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891442
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
N-[(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 760671
N-(benzylideneamino)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760975
N-[(E)-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-[(3-methyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenoxy]-5-methoxyphenyl]methylideneamino]-3-methyl-1H-pyrazole-5-carboxamide
CID 137225076

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 142259070) is ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is CC.COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc(C)c1O.
What is the InChIKey of ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is XTZVOFSIOQWNNL-DOELHFPHSA-N. The full InChI is InChI=1S/C19H18N4O3.C2H6/c1-12-8-13(9-17(26-2)18(12)24)11-20-23-19(25)16-10-15(21-22-16)14-6-4-3-5-7-14;1-2/h3-11,24H,1-2H3,(H,21,22)(H,23,25);1-2H3/b20-11+;.
What are the key properties of ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142259070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).