3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid

C17H12F3N3O3 — CID 15956848

IUPAC3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(-c3ncccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H12F3N3O3/c1-26-11-6-4-10(5-7-11)13-9-14(16(24)25)23(22-13)15-12(17(18,19)20)3-2-8-21-15/h2-9H,1H3,(H,24,25)
InChIKeyKSIUNPSVCQBQKD-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid

3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid (PubChem CID 15956848) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid
PubChem CID15956848
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(-c3ncccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C17H12F3N3O3/c1-26-11-6-4-10(5-7-11)13-9-14(16(24)25)23(22-13)15-12(17(18,19)20)3-2-8-21-15/h2-9H,1H3,(H,24,25)
InChIKeyKSIUNPSVCQBQKD-UHFFFAOYSA-N
XLogP3.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid (CID 15956848) is 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)n(-c3ncccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid?
The InChIKey is KSIUNPSVCQBQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-26-11-6-4-10(5-7-11)13-9-14(16(24)25)23(22-13)15-12(17(18,19)20)3-2-8-21-15/h2-9H,1H3,(H,24,25).
What are the key properties of 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid?
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid has a molecular weight of 363.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 15956848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).