1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one

C11H18N2O — CID 178017881

IUPAC1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one
SMILESCCCCn1ccc(C(=O)C(C)C)n1
InChIInChI=1S/C11H18N2O/c1-4-5-7-13-8-6-10(12-13)11(14)9(2)3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyFUETUFNAKPEHDS-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.52
Rot. Bonds5

About 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one

1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one (PubChem CID 178017881) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one
PubChem CID178017881
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one
SMILESCCCCn1ccc(C(=O)C(C)C)n1
InChIInChI=1S/C11H18N2O/c1-4-5-7-13-8-6-10(12-13)11(14)9(2)3/h6,8-9H,4-5,7H2,1-3H3
InChIKeyFUETUFNAKPEHDS-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one (CID 178017881) is 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one is CCCCn1ccc(C(=O)C(C)C)n1.
What is the InChIKey of 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one?
The InChIKey is FUETUFNAKPEHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-4-5-7-13-8-6-10(12-13)11(14)9(2)3/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one?
1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one has a molecular weight of 194.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 178017881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).