2-butyl-1H-pyrazol-5-one

C7H12N2O — CID 22918622

IUPAC2-butyl-1H-pyrazol-5-one
SMILESCCCCn1ccc(=O)[nH]1
InChIInChI=1S/C7H12N2O/c1-2-3-5-9-6-4-7(10)8-9/h4,6H,2-3,5H2,1H3,(H,8,10)
InChIKeyVCPICYDZAWZYBA-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.98
Rot. Bonds3

About 2-butyl-1H-pyrazol-5-one

2-butyl-1H-pyrazol-5-one (PubChem CID 22918622) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 2-butyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-butyl-1H-pyrazol-5-one
PubChem CID22918622
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name2-butyl-1H-pyrazol-5-one
SMILESCCCCn1ccc(=O)[nH]1
InChIInChI=1S/C7H12N2O/c1-2-3-5-9-6-4-7(10)8-9/h4,6H,2-3,5H2,1H3,(H,8,10)
InChIKeyVCPICYDZAWZYBA-UHFFFAOYSA-N
XLogP0.98
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1H-pyrazol-5-one?
The IUPAC name of 2-butyl-1H-pyrazol-5-one (CID 22918622) is 2-butyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-butyl-1H-pyrazol-5-one?
The canonical SMILES for 2-butyl-1H-pyrazol-5-one is CCCCn1ccc(=O)[nH]1.
What is the InChIKey of 2-butyl-1H-pyrazol-5-one?
The InChIKey is VCPICYDZAWZYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-2-3-5-9-6-4-7(10)8-9/h4,6H,2-3,5H2,1H3,(H,8,10).
What are the key properties of 2-butyl-1H-pyrazol-5-one?
2-butyl-1H-pyrazol-5-one has a molecular weight of 140.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1H-pyrazol-5-one is sourced from PubChem (CID 22918622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).