1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one

C13H22N2O — CID 64784588

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
SMILESCCC(=O)C(C)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H22N2O/c1-5-11(4)15-8-7-12(14-15)9-10(3)13(16)6-2/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyGMJHIQVEBOQXOS-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.01
Rot. Bonds6

About 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one

1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one (PubChem CID 64784588) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
PubChem CID64784588
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
SMILESCCC(=O)C(C)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H22N2O/c1-5-11(4)15-8-7-12(14-15)9-10(3)13(16)6-2/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyGMJHIQVEBOQXOS-UHFFFAOYSA-N
XLogP3.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloropentan-2-one
CID 103344221
1-(1-butan-2-ylpyrazol-3-yl)-3-methylsulfanylpropan-2-ol
CID 64785469
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethylbutan-1-ol
CID 83139654
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutan-1-amine
CID 64778474
1-(1-butan-2-ylpyrazol-3-yl)-3-ethylsulfanylpropan-2-ol
CID 65131163
1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one
CID 64783810

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one (CID 64784588) is 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one is CCC(=O)C(C)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one?
The InChIKey is GMJHIQVEBOQXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-11(4)15-8-7-12(14-15)9-10(3)13(16)6-2/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one?
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one has a molecular weight of 222.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one is sourced from PubChem (CID 64784588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).