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

C8H12N2O3 — CID 80503430

IUPAC3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid
SMILESCc1nn(C)cc1C(O)CC(=O)O
InChIInChI=1S/C8H12N2O3/c1-5-6(4-10(2)9-5)7(11)3-8(12)13/h4,7,11H,3H2,1-2H3,(H,12,13)
InChIKeyWLPBLBIBBIULCQ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.24
Rot. Bonds3

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

3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid (PubChem CID 80503430) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid
PubChem CID80503430
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid
SMILESCc1nn(C)cc1C(O)CC(=O)O
InChIInChI=1S/C8H12N2O3/c1-5-6(4-10(2)9-5)7(11)3-8(12)13/h4,7,11H,3H2,1-2H3,(H,12,13)
InChIKeyWLPBLBIBBIULCQ-UHFFFAOYSA-N
XLogP0.24
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.24
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-hydroxypropanoic acid?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid (CID 80503430) is 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid is Cc1nn(C)cc1C(O)CC(=O)O.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid?
The InChIKey is WLPBLBIBBIULCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5-6(4-10(2)9-5)7(11)3-8(12)13/h4,7,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid?
3-(1,3-dimethylpyrazol-4-yl)-3-hydroxypropanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.24, 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-hydroxypropanoic acid is sourced from PubChem (CID 80503430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).