1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid

C13H11F3N2O3 — CID 2774290

IUPAC1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C13H11F3N2O3/c1-7-10(12(19)20)11(18(2)17-7)21-9-5-3-4-8(6-9)13(14,15)16/h3-6H,1-2H3,(H,19,20)
InChIKeyPXLDNTZHJFLCCC-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.24
Rot. Bonds3

About 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid (PubChem CID 2774290) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
PubChem CID2774290
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C13H11F3N2O3/c1-7-10(12(19)20)11(18(2)17-7)21-9-5-3-4-8(6-9)13(14,15)16/h3-6H,1-2H3,(H,19,20)
InChIKeyPXLDNTZHJFLCCC-UHFFFAOYSA-N
XLogP3.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
CID 11028273
CID 11028273
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
1,3-dimethyl-5-pyridin-3-yloxypyrazole-4-carboxylic acid
CID 43144906
5-(3-tert-butylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63752126
4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 123843460
1,3-dimethyl-5-quinolin-7-yloxypyrazole-4-carboxylic acid
CID 107314073
1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
CID 117215965
1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
CID 43807116
4-[1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]cyclobutyl]benzoic acid
CID 166593253
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43479782

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid (CID 2774290) is 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid?
The InChIKey is PXLDNTZHJFLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-7-10(12(19)20)11(18(2)17-7)21-9-5-3-4-8(6-9)13(14,15)16/h3-6H,1-2H3,(H,19,20).
What are the key properties of 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid has a molecular weight of 300.24 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid is sourced from PubChem (CID 2774290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).