1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone

C9H12IN3O — CID 118620132

IUPAC1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(I)nn2C)C1
InChIInChI=1S/C9H12IN3O/c1-6(14)13-4-7(5-13)8-3-9(10)11-12(8)2/h3,7H,4-5H2,1-2H3
InChIKeySGNHGPDQPIEWBN-UHFFFAOYSA-N
MW305.12 g/mol
LogP0.97
Rot. Bonds1

About 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone

1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 118620132) has the molecular formula C9H12IN3O and a molecular weight of 305.12 g/mol. Its IUPAC name is 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone
PubChem CID118620132
Molecular FormulaC9H12IN3O
Molecular Weight305.12 g/mol
Exact Mass305.00
IUPAC Name1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(I)nn2C)C1
InChIInChI=1S/C9H12IN3O/c1-6(14)13-4-7(5-13)8-3-9(10)11-12(8)2/h3,7H,4-5H2,1-2H3
InChIKeySGNHGPDQPIEWBN-UHFFFAOYSA-N
XLogP0.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone;1-[3-(5-iodo-1-methylpyrazol-3-yl)azetidin-1-yl]ethanone
CID 159106858
3-(azetidin-3-yl)-5-iodo-1-methylpyrazole;5-(azetidin-3-yl)-3-iodo-1-methylpyrazole
CID 160910327
2-(5-cyclopentyl-1-methylpyrazol-3-yl)propanoic acid
CID 105479308
1-[3-[5-(chloromethyl)-1,2-oxazol-3-yl]azetidin-1-yl]ethanone
CID 130857119
1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone
CID 24827018
6-(1-acetylazetidin-3-yl)-2H-cinnolin-3-one
CID 170351192
7-(1-acetylazetidin-3-yl)-2H-cinnolin-3-one
CID 170351289
1-[3-(5-fluoro-2-pyridinyl)azetidin-1-yl]ethanone
CID 126758640
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
2-(5-cyclopropyl-1-methylpyrazol-3-yl)-2-hydroxyacetic acid
CID 155894444
5-cyclohexyl-N,1-dimethylpyrazol-3-amine
CID 116827500
(5-cyclobutyl-1-methylpyrazol-3-yl)methanol
CID 164719502

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone (CID 118620132) is 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone is CC(=O)N1CC(c2cc(I)nn2C)C1.
What is the InChIKey of 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is SGNHGPDQPIEWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O/c1-6(14)13-4-7(5-13)8-3-9(10)11-12(8)2/h3,7H,4-5H2,1-2H3.
What are the key properties of 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone?
1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 305.12 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-iodo-1-methylpyrazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 118620132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).