4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one

C16H19N3O2 — CID 91302146

IUPAC4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILES[H]/N=C(\C)CC(=O)Cc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H19N3O2/c1-11(17)9-14(20)10-15-12(2)18(3)19(16(15)21)13-7-5-4-6-8-13/h4-8,17H,9-10H2,1-3H3/b17-11+
InChIKeyANQIAPWHVLHCKK-GZTJUZNOSA-N
MW285.35 g/mol
LogP2.03
Rot. Bonds5

About 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one

4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 91302146) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID91302146
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILES[H]/N=C(\C)CC(=O)Cc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H19N3O2/c1-11(17)9-14(20)10-15-12(2)18(3)19(16(15)21)13-7-5-4-6-8-13/h4-8,17H,9-10H2,1-3H3/b17-11+
InChIKeyANQIAPWHVLHCKK-GZTJUZNOSA-N
XLogP2.03
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 111440298
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
CID 2059295
(Z)-2-(2-cyanoethanimidoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxybut-2-enamide
CID 137183720
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dimethylphenyl)acetamide
CID 28631931
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium
CID 7445102
CID 175754430
CID 175754430
1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one
CID 6933369
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
1,5-dimethyl-2-phenyl-4-[(quinolin-3-ylamino)methyl]pyrazol-3-one
CID 86791924

Frequently Asked Questions

What is the IUPAC name of 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one (CID 91302146) is 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one is [H]/N=C(\C)CC(=O)Cc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ANQIAPWHVLHCKK-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11(17)9-14(20)10-15-12(2)18(3)19(16(15)21)13-7-5-4-6-8-13/h4-8,17H,9-10H2,1-3H3/b17-11+.
What are the key properties of 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one?
4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 285.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 91302146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).