2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid

C8H13N2O2+ — CID 144982323

IUPAC2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid
SMILESCc1[nH][n+](CC(=O)O)c(C)c1C
InChIInChI=1S/C8H12N2O2/c1-5-6(2)9-10(7(5)3)4-8(11)12/h4H2,1-3H3,(H,11,12)/p+1
InChIKeyJLOSUQPSMGZCON-UHFFFAOYSA-O
MW169.20 g/mol
LogP0.31
Rot. Bonds2

About 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid

2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid (PubChem CID 144982323) has the molecular formula C8H13N2O2+ and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid
PubChem CID144982323
Molecular FormulaC8H13N2O2+
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid
SMILESCc1[nH][n+](CC(=O)O)c(C)c1C
InChIInChI=1S/C8H12N2O2/c1-5-6(2)9-10(7(5)3)4-8(11)12/h4H2,1-3H3,(H,11,12)/p+1
InChIKeyJLOSUQPSMGZCON-UHFFFAOYSA-O
XLogP0.31
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-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-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid?
The IUPAC name of 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid (CID 144982323) is 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid.
What is the SMILES notation for 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid?
The canonical SMILES for 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid is Cc1[nH][n+](CC(=O)O)c(C)c1C.
What is the InChIKey of 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid?
The InChIKey is JLOSUQPSMGZCON-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O2/c1-5-6(2)9-10(7(5)3)4-8(11)12/h4H2,1-3H3,(H,11,12)/p+1.
What are the key properties of 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid?
2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid has a molecular weight of 169.20 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethyl-1H-pyrazol-2-ium-2-yl)acetic acid is sourced from PubChem (CID 144982323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).