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

C9H14N2O3 — CID 82398437

IUPAC3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid
SMILESCc1nn(C)cc1C(C)(O)CC(=O)O
InChIInChI=1S/C9H14N2O3/c1-6-7(5-11(3)10-6)9(2,14)4-8(12)13/h5,14H,4H2,1-3H3,(H,12,13)
InChIKeyVINSPICBNPBSPW-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.41
Rot. Bonds3

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

3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid (PubChem CID 82398437) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid
PubChem CID82398437
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid
SMILESCc1nn(C)cc1C(C)(O)CC(=O)O
InChIInChI=1S/C9H14N2O3/c1-6-7(5-11(3)10-6)9(2,14)4-8(12)13/h5,14H,4H2,1-3H3,(H,12,13)
InChIKeyVINSPICBNPBSPW-UHFFFAOYSA-N
XLogP0.41
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid (CID 82398437) is 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid is Cc1nn(C)cc1C(C)(O)CC(=O)O.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid?
The InChIKey is VINSPICBNPBSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6-7(5-11(3)10-6)9(2,14)4-8(12)13/h5,14H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid?
3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 82398437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).