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

C13H11F3N2O3 — CID 71460746

IUPAC5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O3/c1-7-10(11(12(19)20)18-17-7)6-8-3-2-4-9(5-8)21-13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyUGMWJJLQKVUTMJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.91
Rot. Bonds4

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

5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 71460746) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID71460746
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O3/c1-7-10(11(12(19)20)18-17-7)6-8-3-2-4-9(5-8)21-13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyUGMWJJLQKVUTMJ-UHFFFAOYSA-N
XLogP2.91
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Acoramidis
CID 71464713
ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 589142
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 649042
3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1399024
methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 1243311
3-(3-(3,5-Dimethyl-1H-pyrazol-4-yl)-propoxy)-4-fluoro-benzoic acid methyl ester
CID 90235879
3-(4-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1085887
5-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 3159737
3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135645043
3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3161252
Acoramidis Hydrochloride
CID 135307127
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid (CID 71460746) is 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is UGMWJJLQKVUTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-7-10(11(12(19)20)18-17-7)6-8-3-2-4-9(5-8)21-13(14,15)16/h2-5H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 300.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71460746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).