2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid

C9H14N2O3 — CID 61271469

IUPAC2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid
SMILESCCCCN1N=C(CC(=O)O)CC1=O
InChIInChI=1S/C9H14N2O3/c1-2-3-4-11-8(12)5-7(10-11)6-9(13)14/h2-6H2,1H3,(H,13,14)
InChIKeyCNRJQZZCIMXALW-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds5

About 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid

2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid (PubChem CID 61271469) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid
PubChem CID61271469
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid
SMILESCCCCN1N=C(CC(=O)O)CC1=O
InChIInChI=1S/C9H14N2O3/c1-2-3-4-11-8(12)5-7(10-11)6-9(13)14/h2-6H2,1H3,(H,13,14)
InChIKeyCNRJQZZCIMXALW-UHFFFAOYSA-N
XLogP0.85
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid?
The IUPAC name of 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid (CID 61271469) is 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid?
The canonical SMILES for 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid is CCCCN1N=C(CC(=O)O)CC1=O.
What is the InChIKey of 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid?
The InChIKey is CNRJQZZCIMXALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-3-4-11-8(12)5-7(10-11)6-9(13)14/h2-6H2,1H3,(H,13,14).
What are the key properties of 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid?
2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid has a molecular weight of 198.22 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-oxo-4H-pyrazol-3-yl)acetic acid is sourced from PubChem (CID 61271469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).