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

C15H18N4O2 — CID 135519936

IUPAC2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C
InChIInChI=1S/C15H18N4O2/c1-10(2)14(20)17-16-9-13-11(3)18-19(15(13)21)12-7-5-4-6-8-12/h4-10,18H,1-3H3,(H,17,20)/b16-9+
InChIKeyZXPUGLDUMUINPS-CXUHLZMHSA-N
MW286.33 g/mol
LogP1.58
Rot. Bonds4

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

2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide (PubChem CID 135519936) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide
PubChem CID135519936
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C
InChIInChI=1S/C15H18N4O2/c1-10(2)14(20)17-16-9-13-11(3)18-19(15(13)21)12-7-5-4-6-8-12/h4-10,18H,1-3H3,(H,17,20)/b16-9+
InChIKeyZXPUGLDUMUINPS-CXUHLZMHSA-N
XLogP1.58
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide (CID 135519936) is 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is ZXPUGLDUMUINPS-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-10(2)14(20)17-16-9-13-11(3)18-19(15(13)21)12-7-5-4-6-8-12/h4-10,18H,1-3H3,(H,17,20)/b16-9+.
What are the key properties of 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide?
2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 286.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 135519936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).