2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid

C9H14N2O3 — CID 83856702

IUPAC2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc(=O)n(C)n1C
InChIInChI=1S/C9H14N2O3/c1-4-6(9(13)14)7-5-8(12)11(3)10(7)2/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyFAPCIDJJOSSHOJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.30
Rot. Bonds3

About 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid

2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid (PubChem CID 83856702) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid
PubChem CID83856702
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc(=O)n(C)n1C
InChIInChI=1S/C9H14N2O3/c1-4-6(9(13)14)7-5-8(12)11(3)10(7)2/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyFAPCIDJJOSSHOJ-UHFFFAOYSA-N
XLogP0.30
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-3-oxo-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 83846717
2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846893
2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83846900
3-methyl-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83847834
3-methyl-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83847837
4-amino-2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83847905
4-amino-2-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
CID 83847906
3-(1,2-Dimethyl-5-oxopyrazol-3-yl)propanoic acid
CID 83856692
2-(1,2-Dimethyl-5-oxopyrazol-3-yl)acetic acid
CID 83856693
2-(1,2-Dimethyl-5-oxopyrazol-3-yl)propanoic acid
CID 83856701
2-(1,2-Dimethyl-5-oxopyrazol-3-yl)-2-methylpropanoic acid
CID 83856704
1-(1,2-Dimethyl-5-oxopyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 83856705

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid?
The IUPAC name of 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid (CID 83856702) is 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid.
What is the SMILES notation for 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid?
The canonical SMILES for 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid is CCC(C(=O)O)c1cc(=O)n(C)n1C.
What is the InChIKey of 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid?
The InChIKey is FAPCIDJJOSSHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-6(9(13)14)7-5-8(12)11(3)10(7)2/h5-6H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid?
2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethyl-5-oxopyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83856702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).