3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one

C9H14N2O — CID 141243301

IUPAC3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one
SMILESCC(=O)C(C)(C)c1cc(C)[nH]n1
InChIInChI=1S/C9H14N2O/c1-6-5-8(11-10-6)9(3,4)7(2)12/h5H,1-4H3,(H,10,11)
InChIKeyXLHIGDNEIDAFDU-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.58
Rot. Bonds2

About 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one

3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one (PubChem CID 141243301) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one
PubChem CID141243301
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one
SMILESCC(=O)C(C)(C)c1cc(C)[nH]n1
InChIInChI=1S/C9H14N2O/c1-6-5-8(11-10-6)9(3,4)7(2)12/h5H,1-4H3,(H,10,11)
InChIKeyXLHIGDNEIDAFDU-UHFFFAOYSA-N
XLogP1.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methyl-1H-pyrazol-5-yl)acetohydrazide
CID 9118364
methyl 1-(5-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylate
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2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]butanamide
CID 173960779
1,1,1-trifluoro-3-[5-[(1R,2R)-2-methylcyclohexyl]-1H-pyrazol-3-yl]propan-2-one
CID 165029837
1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-one
CID 165633430
1,1,1-trifluoro-3-(5-methyl-1H-pyrazol-3-yl)propan-2-one
CID 165660117
2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanal
CID 165698084
2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanal
CID 165778118
1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]cyclopropane-1-carbaldehyde
CID 165795163
4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]butan-2-one
CID 165840487
1,1,1-trifluoro-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-one
CID 165883407
1-{1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]cyclopropyl}ethan-1-one
CID 165974856

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The IUPAC name of 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one (CID 141243301) is 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one is CC(=O)C(C)(C)c1cc(C)[nH]n1.
What is the InChIKey of 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The InChIKey is XLHIGDNEIDAFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6-5-8(11-10-6)9(3,4)7(2)12/h5H,1-4H3,(H,10,11).
What are the key properties of 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(5-methyl-1H-pyrazol-3-yl)butan-2-one is sourced from PubChem (CID 141243301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).