1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

C25H22N4O3 — CID 135951791

IUPAC1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C25H22N4O3/c1-32-21-13-11-19(12-14-21)22-15-23(29(28-22)17-18-7-3-2-4-8-18)25(31)27-26-16-20-9-5-6-10-24(20)30/h2-16,30H,17H2,1H3,(H,27,31)/b26-16+
InChIKeyXQCISGHMXIYFAN-WGOQTCKBSA-N
MW426.48 g/mol
LogP4.08
Rot. Bonds7

About 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide

1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 135951791) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID135951791
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C25H22N4O3/c1-32-21-13-11-19(12-14-21)22-15-23(29(28-22)17-18-7-3-2-4-8-18)25(31)27-26-16-20-9-5-6-10-24(20)30/h2-16,30H,17H2,1H3,(H,27,31)/b26-16+
InChIKeyXQCISGHMXIYFAN-WGOQTCKBSA-N
XLogP4.08
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.08
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

4-[(E)-{[(2-Hydroxyphenyl)formamido]imino}methyl]phenyl 1-methyl-1H-pyrazole-5-carboxylate
CID 46497376
5-(2-hydroxy-3,5-dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 2031826
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11352791
BTK inhibitor 17
CID 118649285
N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide
CID 132071387
(E)-N-[2-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 132071398
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 132071401
N-[2-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]ethyl]-N-methylprop-2-enamide
CID 132071404
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazepan-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 132071418
4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 132071443
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 132071447
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951784

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 135951791) is 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is XQCISGHMXIYFAN-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-32-21-13-11-19(12-14-21)22-15-23(29(28-22)17-18-7-3-2-4-8-18)25(31)27-26-16-20-9-5-6-10-24(20)30/h2-16,30H,17H2,1H3,(H,27,31)/b26-16+.
What are the key properties of 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 135951791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).