4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C19H22IN3O2 — CID 4993269

IUPAC4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NC2=C(I)C(=O)CC(C)(C)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H22IN3O2/c1-12-17(21-14-10-19(2,3)11-15(24)16(14)20)18(25)23(22(12)4)13-8-6-5-7-9-13/h5-9,21H,10-11H2,1-4H3
InChIKeyLIVXWHLKNFLLNO-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.93
Rot. Bonds3

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

4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 4993269) has the molecular formula C19H22IN3O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID4993269
Molecular FormulaC19H22IN3O2
Molecular Weight451.31 g/mol
Exact Mass451.08
IUPAC Name4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NC2=C(I)C(=O)CC(C)(C)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H22IN3O2/c1-12-17(21-14-10-19(2,3)11-15(24)16(14)20)18(25)23(22(12)4)13-8-6-5-7-9-13/h5-9,21H,10-11H2,1-4H3
InChIKeyLIVXWHLKNFLLNO-UHFFFAOYSA-N
XLogP3.93
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 175754430
CID 175754430
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CID 46488124
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
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CID 102219110
4-(5-fluoro-2-methoxyanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110452741
4-(2,4-diamino-5-chloroanilino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 90795843
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135
(3S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41271465
1,5-dimethyl-2-phenyl-4-[[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]amino]pyrazol-3-one
CID 1349138
4-[2-(2-hydroxyphenyl)hydrazinyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 58969767
4-[(3,5-dinitro-4-pyridinyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 21234155

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 4993269) is 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(NC2=C(I)C(=O)CC(C)(C)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is LIVXWHLKNFLLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O2/c1-12-17(21-14-10-19(2,3)11-15(24)16(14)20)18(25)23(22(12)4)13-8-6-5-7-9-13/h5-9,21H,10-11H2,1-4H3.
What are the key properties of 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 451.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodo-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4993269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).