1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid

C7H6F3N3O3 — CID 110481234

IUPAC1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)C(F)(F)F
InChIInChI=1S/C7H6F3N3O3/c1-13-4(3(2-11-13)5(14)15)12-6(16)7(8,9)10/h2H,1H3,(H,12,16)(H,14,15)
InChIKeyOSXAQRXGETVIOX-UHFFFAOYSA-N
MW237.14 g/mol
LogP0.62
Rot. Bonds2

About 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid

1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid (PubChem CID 110481234) has the molecular formula C7H6F3N3O3 and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid
PubChem CID110481234
Molecular FormulaC7H6F3N3O3
Molecular Weight237.14 g/mol
Exact Mass237.04
IUPAC Name1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1NC(=O)C(F)(F)F
InChIInChI=1S/C7H6F3N3O3/c1-13-4(3(2-11-13)5(14)15)12-6(16)7(8,9)10/h2H,1H3,(H,12,16)(H,14,15)
InChIKeyOSXAQRXGETVIOX-UHFFFAOYSA-N
XLogP0.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-methyl-1H-pyrazole-4-carboxylic acid
CID 313342
5-Methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2980262
3-Amino-1-methyl-1H-pyrazole-4-carboxylic acid
CID 19754734
5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 67124065
5-amino-1-tert-butyl-1H-pyrazole-4-carboxylic acid
CID 83241530
4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135621398
7-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135646599
5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135741773
Ethyl 5-[(2-chloro-2,2-difluoroacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 172450360
6-methyl-4H,5H,6H,7H-pyrazolo(1,5-a)pyrimidine-3-carboxylic acid
CID 136316599
rac-(5R,7R)-7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 136585077
5-amino-1-ethenyl-1H-pyrazole-4-carboxylic acid
CID 145867275

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid (CID 110481234) is 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1NC(=O)C(F)(F)F.
What is the InChIKey of 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid?
The InChIKey is OSXAQRXGETVIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O3/c1-13-4(3(2-11-13)5(14)15)12-6(16)7(8,9)10/h2H,1H3,(H,12,16)(H,14,15).
What are the key properties of 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid?
1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid has a molecular weight of 237.14 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 110481234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).