4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one

C19H23N3O2 — CID 21205161

IUPAC4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one
SMILESCc1c(/N=C2\CC(=O)CC(C)(C)C2)c(=O)n(C)n1-c1ccccc1
InChIInChI=1S/C19H23N3O2/c1-13-17(20-14-10-16(23)12-19(2,3)11-14)18(24)21(4)22(13)15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3/b20-14+
InChIKeyNHSJZZPQBPIUGI-XSFVSMFZSA-N
MW325.41 g/mol
LogP3.34
Rot. Bonds2

About 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one

4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one (PubChem CID 21205161) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one
PubChem CID21205161
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one
SMILESCc1c(/N=C2\CC(=O)CC(C)(C)C2)c(=O)n(C)n1-c1ccccc1
InChIInChI=1S/C19H23N3O2/c1-13-17(20-14-10-16(23)12-19(2,3)11-14)18(24)21(4)22(13)15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3/b20-14+
InChIKeyNHSJZZPQBPIUGI-XSFVSMFZSA-N
XLogP3.34
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;9-(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 90484932
4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4993269
(1R)-2,2-dibromo-N-[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methylcyclopropane-1-carboxamide
CID 99674036
4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3091016
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
2,5-dimethyl-1-phenylpyrazol-3-one
CID 555724
1,5-dimethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
CID 1498144
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
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-hydroxybenzamide
CID 5183767
(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
CID 135527183
1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 4988629
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 46488124

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one (CID 21205161) is 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one is Cc1c(/N=C2\CC(=O)CC(C)(C)C2)c(=O)n(C)n1-c1ccccc1.
What is the InChIKey of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one?
The InChIKey is NHSJZZPQBPIUGI-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-17(20-14-10-16(23)12-19(2,3)11-14)18(24)21(4)22(13)15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3/b20-14+.
What are the key properties of 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one?
4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one has a molecular weight of 325.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2,5-dimethyl-1-phenylpyrazol-3-one is sourced from PubChem (CID 21205161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).