4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

C21H10ClF4N3O3 — CID 155524825

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1
InChIInChI=1S/C21H10ClF4N3O3/c22-14-3-1-2-13(21(24,25)26)17(14)19(30)29-16-9-27-7-6-12(16)18(28-29)11-5-4-10(20(31)32)8-15(11)23/h1-9H,(H,31,32)
InChIKeyPFXQPLWWBWUKQJ-UHFFFAOYSA-N
MW463.77 g/mol
LogP5.30
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 155524825) has the molecular formula C21H10ClF4N3O3 and a molecular weight of 463.77 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID155524825
Molecular FormulaC21H10ClF4N3O3
Molecular Weight463.77 g/mol
Exact Mass463.03
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1
InChIInChI=1S/C21H10ClF4N3O3/c22-14-3-1-2-13(21(24,25)26)17(14)19(30)29-16-9-27-7-6-12(16)18(28-29)11-5-4-10(20(31)32)8-15(11)23/h1-9H,(H,31,32)
InChIKeyPFXQPLWWBWUKQJ-UHFFFAOYSA-N
XLogP5.30
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.77
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
5-(2'',4''-Dichloro-biphenyl-4-yl)-1-pyridin-3-yl-1H-pyrazole-3-carboxylic acid
CID 44311709
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 68279070
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 68279071
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293433
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
US10221142, Example 21Y
CID 122492554
US10221142, Example 21KK
CID 122492655
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-d]pyrimidin-3-yl]-3-fluorobenzoic acid
CID 155538306

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 155524825) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is PFXQPLWWBWUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF4N3O3/c22-14-3-1-2-13(21(24,25)26)17(14)19(30)29-16-9-27-7-6-12(16)18(28-29)11-5-4-10(20(31)32)8-15(11)23/h1-9H,(H,31,32).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 463.77 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155524825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).