3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid

C9H14N2O3 — CID 82658088

IUPAC3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
SMILESCc1nn(C)c(C)c1C(O)CC(=O)O
InChIInChI=1S/C9H14N2O3/c1-5-9(6(2)11(3)10-5)7(12)4-8(13)14/h7,12H,4H2,1-3H3,(H,13,14)
InChIKeyDRPITUVJTPXQMT-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.55
Rot. Bonds3

About 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid

3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid (PubChem CID 82658088) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
PubChem CID82658088
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
SMILESCc1nn(C)c(C)c1C(O)CC(=O)O
InChIInChI=1S/C9H14N2O3/c1-5-9(6(2)11(3)10-5)7(12)4-8(13)14/h7,12H,4H2,1-3H3,(H,13,14)
InChIKeyDRPITUVJTPXQMT-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid (CID 82658088) is 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid is Cc1nn(C)c(C)c1C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The InChIKey is DRPITUVJTPXQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5-9(6(2)11(3)10-5)7(12)4-8(13)14/h7,12H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 82658088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).