N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide

C25H20N4O3 — CID 135645911

IUPACN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H20N4O3/c1-16-20(25(31)29(28-16)17-9-3-2-4-10-17)15-26-27-24(30)23-18-11-5-7-13-21(18)32-22-14-8-6-12-19(22)23/h2-15,23,28H,1H3,(H,27,30)/b26-15+
InChIKeyOWUCGGZRQROCLU-CVKSISIWSA-N
MW424.46 g/mol
LogP3.86
Rot. Bonds4

About N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide

N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide (PubChem CID 135645911) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide
PubChem CID135645911
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC NameN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H20N4O3/c1-16-20(25(31)29(28-16)17-9-3-2-4-10-17)15-26-27-24(30)23-18-11-5-7-13-21(18)32-22-14-8-6-12-19(22)23/h2-15,23,28H,1H3,(H,27,30)/b26-15+
InChIKeyOWUCGGZRQROCLU-CVKSISIWSA-N
XLogP3.86
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide with MolForge

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Related Compounds

4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
CID 171980572
N-[2-[(2E)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135615624
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
3-chloro-N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136918892
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
N-[(Z)-(2-hydroxy-5-methylphenyl)methylideneamino]-9H-xanthene-9-carboxamide
CID 135643720
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-9H-xanthene-9-carboxamide
CID 135578951
2-(2-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 2835480

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide (CID 135645911) is N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide?
The InChIKey is OWUCGGZRQROCLU-CVKSISIWSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-16-20(25(31)29(28-16)17-9-3-2-4-10-17)15-26-27-24(30)23-18-11-5-7-13-21(18)32-22-14-8-6-12-19(22)23/h2-15,23,28H,1H3,(H,27,30)/b26-15+.
What are the key properties of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide?
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 135645911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).