5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one

C17H19N3O — CID 880975

IUPAC5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2cc(-c3ccccc3)[nH]n2)C1
InChIInChI=1S/C17H19N3O/c1-17(2)10-13(8-14(21)11-17)18-16-9-15(19-20-16)12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyFOGKFGRFRRZBLH-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.76
Rot. Bonds3

About 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one

5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one (PubChem CID 880975) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one
PubChem CID880975
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2cc(-c3ccccc3)[nH]n2)C1
InChIInChI=1S/C17H19N3O/c1-17(2)10-13(8-14(21)11-17)18-16-9-15(19-20-16)12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyFOGKFGRFRRZBLH-UHFFFAOYSA-N
XLogP3.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,7,7-trimethyl-4-phenyl-1,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 2763819
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylacetamide
CID 5330998
Benzamide, N-(5-methyl-1H-pyrazol-3-yl)-
CID 4247366
(4S)-4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136237017
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733
N1-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 339735
4-(4-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 3245314
4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 3453573
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylpropanamide
CID 5330946
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2,2-diphenylacetamide
CID 5330944
3-Methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
CID 141335958
3,3-dimethyl-5-oxo-5-[(3-phenyl-1H-pyrazol-5-yl)amino]pentanoic acid
CID 2814387

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one (CID 880975) is 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2cc(-c3ccccc3)[nH]n2)C1.
What is the InChIKey of 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one?
The InChIKey is FOGKFGRFRRZBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-17(2)10-13(8-14(21)11-17)18-16-9-15(19-20-16)12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one?
5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one is sourced from PubChem (CID 880975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).