4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid

C9H12N2O3 — CID 83091303

IUPAC4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
SMILESCc1nn(C)cc1C(=O)CCC(=O)O
InChIInChI=1S/C9H12N2O3/c1-6-7(5-11(2)10-6)8(12)3-4-9(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyOXIUIFMIXZLTMD-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.78
Rot. Bonds4

About 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid

4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid (PubChem CID 83091303) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
PubChem CID83091303
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
SMILESCc1nn(C)cc1C(=O)CCC(=O)O
InChIInChI=1S/C9H12N2O3/c1-6-7(5-11(2)10-6)8(12)3-4-9(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyOXIUIFMIXZLTMD-UHFFFAOYSA-N
XLogP0.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid (CID 83091303) is 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid is Cc1nn(C)cc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid?
The InChIKey is OXIUIFMIXZLTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-7(5-11(2)10-6)8(12)3-4-9(13)14/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid?
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 83091303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).