1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C9H11F3N2O3 — CID 58972822

IUPAC1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)(CO)n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O3/c1-8(2,4-15)14-6(9(10,11)12)5(3-13-14)7(16)17/h3,15H,4H2,1-2H3,(H,16,17)
InChIKeyVXHZURUXBFIZHL-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.33
Rot. Bonds3

About 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 58972822) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID58972822
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)(CO)n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O3/c1-8(2,4-15)14-6(9(10,11)12)5(3-13-14)7(16)17/h3,15H,4H2,1-2H3,(H,16,17)
InChIKeyVXHZURUXBFIZHL-UHFFFAOYSA-N
XLogP1.33
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 61270535
3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119233151
1-(5-methoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 166545510
1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43471149
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358929
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59495863
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163322133
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119165926
ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate
CID 151268474
1-(5-fluoro-6-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 146285397
1-tert-butyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 154739474

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 58972822) is 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(C)(CO)n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is VXHZURUXBFIZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-8(2,4-15)14-6(9(10,11)12)5(3-13-14)7(16)17/h3,15H,4H2,1-2H3,(H,16,17).
What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 58972822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).