1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one

C10H15IN2O — CID 174330976

IUPAC1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1nc(C)c(C(C)C)c1I
InChIInChI=1S/C10H15IN2O/c1-6(2)9-8(4)12-13(10(9)11)5-7(3)14/h6H,5H2,1-4H3
InChIKeyMSHOOLDCYZWLSI-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.51
Rot. Bonds3

About 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one

1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one (PubChem CID 174330976) has the molecular formula C10H15IN2O and a molecular weight of 306.15 g/mol. Its IUPAC name is 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one
PubChem CID174330976
Molecular FormulaC10H15IN2O
Molecular Weight306.15 g/mol
Exact Mass306.02
IUPAC Name1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one
SMILESCC(=O)Cn1nc(C)c(C(C)C)c1I
InChIInChI=1S/C10H15IN2O/c1-6(2)9-8(4)12-13(10(9)11)5-7(3)14/h6H,5H2,1-4H3
InChIKeyMSHOOLDCYZWLSI-UHFFFAOYSA-N
XLogP2.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.51
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-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid
CID 71161746
1-(4,5-dimethyl-3-propan-2-yloxypyrazol-1-yl)propan-2-one
CID 170618437
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
N-ethyl-2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-N-methylpropanamide
CID 103107285
1-[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 80693840
2-(3-iodo-4,5-dimethylpyrazol-1-yl)acetic acid
CID 70967659
2-(4-formyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 43647167
2-(1,3-dimethyl-4-propan-2-ylpyrazol-5-yl)-1,1-dimethylhydrazine
CID 123291204
6-methyl-2,4,5-tri(propan-2-yl)pyridazin-3-one
CID 15054348
4-(2-oxopropyl)-1H-tetrazol-5-one
CID 135718475
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one?
The IUPAC name of 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one (CID 174330976) is 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one?
The canonical SMILES for 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one is CC(=O)Cn1nc(C)c(C(C)C)c1I.
What is the InChIKey of 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one?
The InChIKey is MSHOOLDCYZWLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O/c1-6(2)9-8(4)12-13(10(9)11)5-7(3)14/h6H,5H2,1-4H3.
What are the key properties of 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one?
1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one has a molecular weight of 306.15 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-3-methyl-4-propan-2-ylpyrazol-1-yl)propan-2-one is sourced from PubChem (CID 174330976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).