2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid

C12H14N4O2 — CID 62700505

IUPAC2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ncccn2)c(C)c1CC(=O)O
InChIInChI=1S/C12H14N4O2/c1-8-10(6-12(17)18)9(2)16(15-8)7-11-13-4-3-5-14-11/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyQNUKFKQUTQKDEK-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.97
Rot. Bonds4

About 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid (PubChem CID 62700505) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid
PubChem CID62700505
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ncccn2)c(C)c1CC(=O)O
InChIInChI=1S/C12H14N4O2/c1-8-10(6-12(17)18)9(2)16(15-8)7-11-13-4-3-5-14-11/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyQNUKFKQUTQKDEK-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic 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 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid (CID 62700505) is 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid is Cc1nn(Cc2ncccn2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid?
The InChIKey is QNUKFKQUTQKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-10(6-12(17)18)9(2)16(15-8)7-11-13-4-3-5-14-11/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 62700505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).