1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone

C9H14N2O2 — CID 165464771

IUPAC1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone
SMILESCCC(C)n1cc(O)c(C(C)=O)n1
InChIInChI=1S/C9H14N2O2/c1-4-6(2)11-5-8(13)9(10-11)7(3)12/h5-6,13H,4H2,1-3H3
InChIKeySMMFKFUDNFHRLM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.76
Rot. Bonds3

About 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone

1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone (PubChem CID 165464771) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone
PubChem CID165464771
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone
SMILESCCC(C)n1cc(O)c(C(C)=O)n1
InChIInChI=1S/C9H14N2O2/c1-4-6(2)11-5-8(13)9(10-11)7(3)12/h5-6,13H,4H2,1-3H3
InChIKeySMMFKFUDNFHRLM-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-butan-2-ylpyrazole-3-carboxamide
CID 107345234
3-(1-aminoethyl)-1-butan-2-ylpyrazol-4-ol
CID 165467846
3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid
CID 82399774
1-butan-2-ylpyrazole-4-carboxylic acid
CID 61272060
1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
CID 28842828
1-[(2R)-butan-2-yl]-4-iodo-3-methylpyrazole
CID 95800580
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-2-yl]ethanone
CID 79107545
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776983
1-[1-butan-2-yl-4-(hydroxymethyl)imidazol-2-yl]ethanone
CID 89262306
1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679183
ethyl 4-amino-1-pentan-2-ylpyrazole-3-carboxylate
CID 107891686

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone?
The IUPAC name of 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone (CID 165464771) is 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone?
The canonical SMILES for 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone is CCC(C)n1cc(O)c(C(C)=O)n1.
What is the InChIKey of 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone?
The InChIKey is SMMFKFUDNFHRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-6(2)11-5-8(13)9(10-11)7(3)12/h5-6,13H,4H2,1-3H3.
What are the key properties of 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone?
1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone has a molecular weight of 182.22 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-yl-4-hydroxypyrazol-3-yl)ethanone is sourced from PubChem (CID 165464771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).