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3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C32H20F6N6O4 — CID 158631057

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)c1.O=C(O)c1cccc(-n2nc(C(F)(F)F)cc2-c2cccnc2)c1
InChIInChI=1S/2C16H10F3N3O2/c17-16(18,19)14-8-13(11-4-2-6-20-9-11)22(21-14)12-5-1-3-10(7-12)15(23)24;17-16(18,19)14-8-13(11-4-2-6-20-9-11)21-22(14)12-5-1-3-10(7-12)15(23)24/h2*1-9H,(H,23,24)
InChIKeyHZETWJYXPKEEJM-UHFFFAOYSA-N
MW666.54 g/mol
LogP7.30
Rot. Bonds6

About 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 158631057) has the molecular formula C32H20F6N6O4 and a molecular weight of 666.54 g/mol. Its IUPAC name is 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID158631057
Molecular FormulaC32H20F6N6O4
Molecular Weight666.54 g/mol
Exact Mass666.15
IUPAC Name3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)c1.O=C(O)c1cccc(-n2nc(C(F)(F)F)cc2-c2cccnc2)c1
InChIInChI=1S/2C16H10F3N3O2/c17-16(18,19)14-8-13(11-4-2-6-20-9-11)22(21-14)12-5-1-3-10(7-12)15(23)24;17-16(18,19)14-8-13(11-4-2-6-20-9-11)21-22(14)12-5-1-3-10(7-12)15(23)24/h2*1-9H,(H,23,24)
InChIKeyHZETWJYXPKEEJM-UHFFFAOYSA-N
XLogP7.30
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.54
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 158631057) is 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)c1.O=C(O)c1cccc(-n2nc(C(F)(F)F)cc2-c2cccnc2)c1.
What is the InChIKey of 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is HZETWJYXPKEEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10F3N3O2/c17-16(18,19)14-8-13(11-4-2-6-20-9-11)22(21-14)12-5-1-3-10(7-12)15(23)24;17-16(18,19)14-8-13(11-4-2-6-20-9-11)21-22(14)12-5-1-3-10(7-12)15(23)24/h2*1-9H,(H,23,24).
What are the key properties of 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 666.54 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 158631057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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