N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide

C13H14N4O2 — CID 21230929

IUPACN-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCC(=O)N/N=C/C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C13H14N4O2/c1-9-12(8-14-15-10(2)18)13(19)17(16-9)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,15,18)/b14-8+
InChIKeyPSHQLGLWPDNAPV-RIYZIHGNSA-N
MW258.28 g/mol
LogP1.15
Rot. Bonds3

About N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide

N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 21230929) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID21230929
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCC(=O)N/N=C/C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C13H14N4O2/c1-9-12(8-14-15-10(2)18)13(19)17(16-9)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,15,18)/b14-8+
InChIKeyPSHQLGLWPDNAPV-RIYZIHGNSA-N
XLogP1.15
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]phenyl]acetamide
CID 27869886
2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 3940794
5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6979431
(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
CID 98154512
2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170398545
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
N-[(1R)-2,2,2-trichloro-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]ethyl]acetamide
CID 98158170
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
2-methyl-3-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 10473624
4-[(4-ethoxyphenyl)iminomethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 3796701
N-[(Z)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
CID 177465478
ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
CID 92538915

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide (CID 21230929) is N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide is CC(=O)N/N=C/C1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is PSHQLGLWPDNAPV-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-12(8-14-15-10(2)18)13(19)17(16-9)11-6-4-3-5-7-11/h3-8,12H,1-2H3,(H,15,18)/b14-8+.
What are the key properties of N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide?
N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 258.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 21230929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).