4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid

C21H13ClF4N2O3 — CID 122458031

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCC3)c(F)c1
InChIInChI=1S/C21H13ClF4N2O3/c22-14-5-2-4-13(21(24,25)26)17(14)19(29)28-16-6-1-3-12(16)18(27-28)11-8-7-10(20(30)31)9-15(11)23/h2,4-5,7-9H,1,3,6H2,(H,30,31)
InChIKeySSDGGTIACIPJPT-UHFFFAOYSA-N
MW452.79 g/mol
LogP5.24
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122458031) has the molecular formula C21H13ClF4N2O3 and a molecular weight of 452.79 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid
PubChem CID122458031
Molecular FormulaC21H13ClF4N2O3
Molecular Weight452.79 g/mol
Exact Mass452.06
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCC3)c(F)c1
InChIInChI=1S/C21H13ClF4N2O3/c22-14-5-2-4-13(21(24,25)26)17(14)19(29)28-16-6-1-3-12(16)18(27-28)11-8-7-10(20(30)31)9-15(11)23/h2,4-5,7-9H,1,3,6H2,(H,30,31)
InChIKeySSDGGTIACIPJPT-UHFFFAOYSA-N
XLogP5.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.79
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
2-Amino-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155530281
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 155561950
US10196354, Example 9A
CID 68350545
US10196354, Example 5F
CID 73294910
3-(4-carboxyphenyl)-1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-indazole-6-carboxylic acid
CID 73295248
US10196354, Example 13A
CID 73295428
US10196354, Example 14A
CID 73295590

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid (CID 122458031) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCC3)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is SSDGGTIACIPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N2O3/c22-14-5-2-4-13(21(24,25)26)17(14)19(29)28-16-6-1-3-12(16)18(27-28)11-8-7-10(20(30)31)9-15(11)23/h2,4-5,7-9H,1,3,6H2,(H,30,31).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 452.79 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).