3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid

C6H4F3N3O3 — CID 64527472

IUPAC3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H4F3N3O3/c7-6(8,9)5(15)10-3-1-2(4(13)14)11-12-3/h1H,(H,13,14)(H2,10,11,12,15)
InChIKeyCIMXBMOHDROGKD-UHFFFAOYSA-N
MW223.11 g/mol
LogP0.61
Rot. Bonds2

About 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid

3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64527472) has the molecular formula C6H4F3N3O3 and a molecular weight of 223.11 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID64527472
Molecular FormulaC6H4F3N3O3
Molecular Weight223.11 g/mol
Exact Mass223.02
IUPAC Name3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H4F3N3O3/c7-6(8,9)5(15)10-3-1-2(4(13)14)11-12-3/h1H,(H,13,14)(H2,10,11,12,15)
InChIKeyCIMXBMOHDROGKD-UHFFFAOYSA-N
XLogP0.61
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pentan-2-ylamino)-1H-pyrazole-5-carboxylic acid
CID 11992588
3-(dipropylamino)-1H-pyrazole-5-carboxylic acid
CID 11992592
3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid
CID 11992587
3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid
CID 45271541
4-bromo-5-acetamido-1H-pyrazole-3-carboxylic acid
CID 69151931
7-amino-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136257497
ethyl 3-acetamido-1H-pyrazole-5-carboxylate
CID 58810185
7-methyl-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135455844
3-(but-2-ynamido)-1H-pyrazole-5-carboxylic acid hydrochloride
CID 165696597
ethyl 3-(3,3,3-trifluoropropanoylamino)-1H-pyrazole-5-carboxylate
CID 75447944
5-oxo-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 137308303
3-[[3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carbonyl]amino]-1H-pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 24849878

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid (CID 64527472) is 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(NC(=O)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is CIMXBMOHDROGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O3/c7-6(8,9)5(15)10-3-1-2(4(13)14)11-12-3/h1H,(H,13,14)(H2,10,11,12,15).
What are the key properties of 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 223.11 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64527472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).