2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one

C12H19IN2O — CID 134097346

IUPAC2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one
SMILESCc1c(I)c(=O)n(C2CCCCCC2)n1C
InChIInChI=1S/C12H19IN2O/c1-9-11(13)12(16)15(14(9)2)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3
InChIKeyFGGULGWAXJYIIM-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.00
Rot. Bonds1

About 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one

2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one (PubChem CID 134097346) has the molecular formula C12H19IN2O and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one
PubChem CID134097346
Molecular FormulaC12H19IN2O
Molecular Weight334.20 g/mol
Exact Mass334.05
IUPAC Name2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one
SMILESCc1c(I)c(=O)n(C2CCCCCC2)n1C
InChIInChI=1S/C12H19IN2O/c1-9-11(13)12(16)15(14(9)2)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3
InChIKeyFGGULGWAXJYIIM-UHFFFAOYSA-N
XLogP3.00
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-cyclopentyl-1,5-dimethylpyrazol-3-one
CID 55136935
4-amino-2-cycloheptyl-1-methyl-5-propan-2-ylpyrazol-3-one
CID 61271829
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-2,5-dimethyloxolane-3-carboxamide
CID 140689754
4-amino-2-cyclopentyl-5-ethyl-1-methylpyrazol-3-one
CID 61272204
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-2-(furan-3-yl)acetamide
CID 126833967
4-amino-2-cyclohexyl-1-ethyl-5-methylpyrazol-3-one
CID 61272532
2-cyclohexyl-5-methyl-1-(trideuteriomethyl)pyrazol-3-one
CID 140855724
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-formyl-4-methyl-1,2-oxazole-3-carboxamide
CID 118511079
1-cyclooctyl-3-methylpyrrole-2,5-dione
CID 43236233
1-cyclopentyl-4-methylpyrazine-2,3-dione
CID 134160439
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(3,3-dimethylbutyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511049
2-cycloheptyl-4,5-dimethyl-1H-pyrazol-3-one
CID 66022942

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one?
The IUPAC name of 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one (CID 134097346) is 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one is Cc1c(I)c(=O)n(C2CCCCCC2)n1C.
What is the InChIKey of 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one?
The InChIKey is FGGULGWAXJYIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O/c1-9-11(13)12(16)15(14(9)2)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3.
What are the key properties of 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one?
2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one has a molecular weight of 334.20 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-iodo-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 134097346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).