4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H17N3O2 — CID 11023207

IUPAC4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/C(=N\O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O2/c1-13-16(17(19-23)14-9-5-3-6-10-14)18(22)21(20(13)2)15-11-7-4-8-12-15/h3-12,23H,1-2H3/b19-17-
InChIKeyDSZSPXCVBLMZOP-ZPHPHTNESA-N
MW307.35 g/mol
LogP2.71
Rot. Bonds3

About 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 11023207) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID11023207
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/C(=N\O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O2/c1-13-16(17(19-23)14-9-5-3-6-10-14)18(22)21(20(13)2)15-11-7-4-8-12-15/h3-12,23H,1-2H3/b19-17-
InChIKeyDSZSPXCVBLMZOP-ZPHPHTNESA-N
XLogP2.71
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
CID 134119473
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 58368347
CID 175754430
CID 175754430
4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 68529504
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
CID 19145
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 11023207) is 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/C(=N\O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is DSZSPXCVBLMZOP-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-16(17(19-23)14-9-5-3-6-10-14)18(22)21(20(13)2)15-11-7-4-8-12-15/h3-12,23H,1-2H3/b19-17-.
What are the key properties of 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 307.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 11023207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).