5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid

C13H11F3N2O4 — CID 136995053

IUPAC5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(C(F)(F)F)ccc(-c2cc(C(=O)O)nn2C)c1O
InChIInChI=1S/C13H11F3N2O4/c1-18-9(5-8(17-18)12(20)21)6-3-4-7(13(14,15)16)11(22-2)10(6)19/h3-5,19H,1-2H3,(H,20,21)
InChIKeyWTTCRTNCQCWVBP-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.52
Rot. Bonds3

About 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 136995053) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID136995053
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Name5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(C(F)(F)F)ccc(-c2cc(C(=O)O)nn2C)c1O
InChIInChI=1S/C13H11F3N2O4/c1-18-9(5-8(17-18)12(20)21)6-3-4-7(13(14,15)16)11(22-2)10(6)19/h3-5,19H,1-2H3,(H,20,21)
InChIKeyWTTCRTNCQCWVBP-UHFFFAOYSA-N
XLogP2.52
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998268
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
5-(4-methoxy-1-methylindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459375
5-(2-hydroxy-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998006
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
CID 135547041
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 82304558
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 136995053) is 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is COc1c(C(F)(F)F)ccc(-c2cc(C(=O)O)nn2C)c1O.
What is the InChIKey of 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is WTTCRTNCQCWVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-18-9(5-8(17-18)12(20)21)6-3-4-7(13(14,15)16)11(22-2)10(6)19/h3-5,19H,1-2H3,(H,20,21).
What are the key properties of 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 316.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136995053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).