1-(1-pentan-2-ylpyrazol-4-yl)ethanone

C10H16N2O — CID 107886856

IUPAC1-(1-pentan-2-ylpyrazol-4-yl)ethanone
SMILESCCCC(C)n1cc(C(C)=O)cn1
InChIInChI=1S/C10H16N2O/c1-4-5-8(2)12-7-10(6-11-12)9(3)13/h6-8H,4-5H2,1-3H3
InChIKeyHWMXCOMNQGEOTH-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.45
Rot. Bonds4

About 1-(1-pentan-2-ylpyrazol-4-yl)ethanone

1-(1-pentan-2-ylpyrazol-4-yl)ethanone (PubChem CID 107886856) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1-pentan-2-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-pentan-2-ylpyrazol-4-yl)ethanone
PubChem CID107886856
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(1-pentan-2-ylpyrazol-4-yl)ethanone
SMILESCCCC(C)n1cc(C(C)=O)cn1
InChIInChI=1S/C10H16N2O/c1-4-5-8(2)12-7-10(6-11-12)9(3)13/h6-8H,4-5H2,1-3H3
InChIKeyHWMXCOMNQGEOTH-UHFFFAOYSA-N
XLogP2.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-pentan-2-ylpyrazol-4-yl)ethanol
CID 107887185
1-butan-2-ylpyrazole-4-carboxylic acid
CID 61272060
1-[(2R)-pentan-2-yl]pyrazol-4-amine
CID 95212149
4-(4-carbamoylpyrazol-1-yl)pentanoic acid
CID 62829226
1-pentan-2-ylpyrazole-4-carbonitrile
CID 126972627
1-pentan-2-ylpyrazole-4-sulfonamide
CID 107889714
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
1-[1-[(1S)-1-(4-fluorophenyl)ethyl]pyrazol-4-yl]ethanone
CID 170757720
2-(4-acetylpyrazol-1-yl)-1-(4-bromophenyl)propan-1-one
CID 114265866
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
2-methyl-N-[(1-pentan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 107887013
4-(4-methylpyrazol-1-yl)pentanoic acid
CID 62213453

Frequently Asked Questions

What is the IUPAC name of 1-(1-pentan-2-ylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(1-pentan-2-ylpyrazol-4-yl)ethanone (CID 107886856) is 1-(1-pentan-2-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-pentan-2-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(1-pentan-2-ylpyrazol-4-yl)ethanone is CCCC(C)n1cc(C(C)=O)cn1.
What is the InChIKey of 1-(1-pentan-2-ylpyrazol-4-yl)ethanone?
The InChIKey is HWMXCOMNQGEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-5-8(2)12-7-10(6-11-12)9(3)13/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-(1-pentan-2-ylpyrazol-4-yl)ethanone?
1-(1-pentan-2-ylpyrazol-4-yl)ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentan-2-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 107886856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).