1-(trideuteriomethyl)pyrazole-4-carboxylic acid

C5H6N2O2 — CID 167738490

IUPAC1-(trideuteriomethyl)pyrazole-4-carboxylic acid
SMILES[2H]C([2H])([2H])n1cc(C(=O)O)cn1
InChIInChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)/i1D3
InChIKeyUPPPWUOZCSMDTR-FIBGUPNXSA-N
MW129.13 g/mol
LogP0.12
Rot. Bonds2

About 1-(trideuteriomethyl)pyrazole-4-carboxylic acid

1-(trideuteriomethyl)pyrazole-4-carboxylic acid (PubChem CID 167738490) has the molecular formula C5H6N2O2 and a molecular weight of 129.13 g/mol. Its IUPAC name is 1-(trideuteriomethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(trideuteriomethyl)pyrazole-4-carboxylic acid
PubChem CID167738490
Molecular FormulaC5H6N2O2
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name1-(trideuteriomethyl)pyrazole-4-carboxylic acid
SMILES[2H]C([2H])([2H])n1cc(C(=O)O)cn1
InChIInChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)/i1D3
InChIKeyUPPPWUOZCSMDTR-FIBGUPNXSA-N
XLogP0.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(trideuteriomethyl)pyrazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-isocyanato-1-methylpyrazole;1-methylpyrazole-4-carboxylic acid
CID 167636402
1-fluoropyrazole-4-carboxylic acid
CID 89478516
1-methylpyrazole-4-carboxylate
CID 6979031
4-(1-methylpyrazole-4-carbonyl)oxybenzoic acid
CID 95732758
2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one
CID 127017336
(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 61143521
1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid
CID 107912883
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
2-fluoro-3-(1-methylpyrazol-4-yl)but-2-enoic acid
CID 79728820
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
(4-tert-butylcyclohexyl)-(1-methylpyrazol-4-yl)methanone
CID 65400880
5-[(1-methylpyrazole-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153723

Frequently Asked Questions

What is the IUPAC name of 1-(trideuteriomethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(trideuteriomethyl)pyrazole-4-carboxylic acid (CID 167738490) is 1-(trideuteriomethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(trideuteriomethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(trideuteriomethyl)pyrazole-4-carboxylic acid is [2H]C([2H])([2H])n1cc(C(=O)O)cn1.
What is the InChIKey of 1-(trideuteriomethyl)pyrazole-4-carboxylic acid?
The InChIKey is UPPPWUOZCSMDTR-FIBGUPNXSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)/i1D3.
What are the key properties of 1-(trideuteriomethyl)pyrazole-4-carboxylic acid?
1-(trideuteriomethyl)pyrazole-4-carboxylic acid has a molecular weight of 129.13 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 167738490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).