5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid

C13H11F3N2O2 — CID 162444700

IUPAC5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-6-11(12(19)20)17-18(8)7-9-2-4-10(5-3-9)13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyTVHMEBXNNJBROF-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.96
Rot. Bonds3

About 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid

5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 162444700) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID162444700
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-6-11(12(19)20)17-18(8)7-9-2-4-10(5-3-9)13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyTVHMEBXNNJBROF-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
CID 139467373
1-(1-benzyl-5-methylpyrazol-3-yl)ethanone
CID 91343966
2-chloro-5-[[3-[1-fluoro-2-[4-(trifluoromethyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
CID 123736713
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid
CID 66939718
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
1-benzyl-5-methylpyrazole-3-carbohydrazide
CID 26597167
1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82300416
4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 5087530
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid (CID 162444700) is 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is TVHMEBXNNJBROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-6-11(12(19)20)17-18(8)7-9-2-4-10(5-3-9)13(14,15)16/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 284.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 162444700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).