5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid

C9H12F3N3O2 — CID 166703184

IUPAC5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(CNc1[nH]ncc1C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,9(10,11)12)4-13-6-5(7(16)17)3-14-15-6/h3H,4H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyBVBQVICDQYBGDC-UHFFFAOYSA-N
MW251.21 g/mol
LogP2.11
Rot. Bonds4

About 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid

5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid (PubChem CID 166703184) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid
PubChem CID166703184
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(CNc1[nH]ncc1C(=O)O)C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-8(2,9(10,11)12)4-13-6-5(7(16)17)3-14-15-6/h3H,4H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyBVBQVICDQYBGDC-UHFFFAOYSA-N
XLogP2.11
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 21104393
5-Amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 175478191
5-Amino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxylic acid
CID 176192578
5-Amino-1-(3,3-difluoropropyl)pyrazole-4-carboxylic acid
CID 84672876
ethyl 5-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 110470965
5-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
CID 110479399
1-methyl-5-(trifluoroacetamido)-1H-pyrazole-4-carboxylic acid
CID 110481234
3-(trifluoroacetamido)-1H-pyrazole-4-carboxylic acid
CID 110481235
5-acetamido-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 165662358
1-ethyl-5-(2,2,2-trifluoroacetamido)-1H-pyrazole-4-carboxylic acid
CID 165757163
1-(propan-2-yl)-5-(2,2,2-trifluoroacetamido)-1H-pyrazole-4-carboxylic acid
CID 165906880
1-methyl-3-(trifluoroacetamido)-1H-pyrazole-4-carboxylic acid
CID 165914125

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid (CID 166703184) is 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid is CC(C)(CNc1[nH]ncc1C(=O)O)C(F)(F)F.
What is the InChIKey of 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid?
The InChIKey is BVBQVICDQYBGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(2,9(10,11)12)4-13-6-5(7(16)17)3-14-15-6/h3H,4H2,1-2H3,(H,16,17)(H2,13,14,15).
What are the key properties of 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid?
5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid has a molecular weight of 251.21 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 166703184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).