1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

C10H16N2O — CID 62728545

IUPAC1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(CC(C)C)c1
InChIInChI=1S/C10H16N2O/c1-4-10(13)9-5-11-12(7-9)6-8(2)3/h5,7-8H,4,6H2,1-3H3
InChIKeyMGVKGUAJPXNCRQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.13
Rot. Bonds4

About 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (PubChem CID 62728545) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
PubChem CID62728545
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(CC(C)C)c1
InChIInChI=1S/C10H16N2O/c1-4-10(13)9-5-11-12(7-9)6-8(2)3/h5,7-8H,4,6H2,1-3H3
InChIKeyMGVKGUAJPXNCRQ-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (CID 62728545) is 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is CCC(=O)c1cnn(CC(C)C)c1.
What is the InChIKey of 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The InChIKey is MGVKGUAJPXNCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-10(13)9-5-11-12(7-9)6-8(2)3/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 62728545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).