3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid

C12H14N4O2 — CID 79817349

IUPAC3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccncn2)c(C)c1CCC(=O)O
InChIInChI=1S/C12H14N4O2/c1-8-10(3-4-12(17)18)9(2)16(15-8)11-5-6-13-7-14-11/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyKDKRNSWGOIRBIX-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.30
Rot. Bonds4

About 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid

3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid (PubChem CID 79817349) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid
PubChem CID79817349
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccncn2)c(C)c1CCC(=O)O
InChIInChI=1S/C12H14N4O2/c1-8-10(3-4-12(17)18)9(2)16(15-8)11-5-6-13-7-14-11/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyKDKRNSWGOIRBIX-UHFFFAOYSA-N
XLogP1.30
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid (CID 79817349) is 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid is Cc1nn(-c2ccncn2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid?
The InChIKey is KDKRNSWGOIRBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-10(3-4-12(17)18)9(2)16(15-8)11-5-6-13-7-14-11/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid?
3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-pyrimidin-4-ylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 79817349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).