2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one

C12H13N3O2 — CID 130471400

IUPAC2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one
SMILESCC(C)C(=O)c1ccc(N2N=CCC2=O)nc1
InChIInChI=1S/C12H13N3O2/c1-8(2)12(17)9-3-4-10(13-7-9)15-11(16)5-6-14-15/h3-4,6-8H,5H2,1-2H3
InChIKeyQHJQNVYCGURZPK-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.64
Rot. Bonds3

About 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one

2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one (PubChem CID 130471400) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one
PubChem CID130471400
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one
SMILESCC(C)C(=O)c1ccc(N2N=CCC2=O)nc1
InChIInChI=1S/C12H13N3O2/c1-8(2)12(17)9-3-4-10(13-7-9)15-11(16)5-6-14-15/h3-4,6-8H,5H2,1-2H3
InChIKeyQHJQNVYCGURZPK-UHFFFAOYSA-N
XLogP1.64
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-1-one
CID 83888261
2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 59943629
1-[2-[(3S,5R)-3,5-dimethyl-4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methylbutan-2-one
CID 153398561
ethane;2-methyl-1-[6-(2-sulfanylethylamino)-3-pyridinyl]propan-1-one
CID 143284305
2-methyl-1-[6-[4-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]butan-1-one
CID 142385744
1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]propan-1-one
CID 102546833
6-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 112627849
N-(3-hydroxybutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 111433799
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
2-methyl-1-[5-(2-methylpropanoyl)-3-pyridinyl]propan-1-one
CID 59440305
1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
CID 87574101
2-methyl-N-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]propanamide
CID 84582047

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one?
The IUPAC name of 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one (CID 130471400) is 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one.
What is the SMILES notation for 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one?
The canonical SMILES for 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one is CC(C)C(=O)c1ccc(N2N=CCC2=O)nc1.
What is the InChIKey of 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one?
The InChIKey is QHJQNVYCGURZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(2)12(17)9-3-4-10(13-7-9)15-11(16)5-6-14-15/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one?
2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one has a molecular weight of 231.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylpropanoyl)-2-pyridinyl]-4H-pyrazol-3-one is sourced from PubChem (CID 130471400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).