4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C23H17ClF4N2O4 — CID 122454903

IUPAC4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3OCC(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C23H17ClF4N2O4/c24-15-5-3-7-18(34-11-23(26,27)28)19(15)21(31)30-17-6-2-1-4-14(17)20(29-30)13-9-8-12(22(32)33)10-16(13)25/h3,5,7-10H,1-2,4,6,11H2,(H,32,33)
InChIKeyAEUYGZIVKCZABJ-UHFFFAOYSA-N
MW496.84 g/mol
LogP5.55
Rot. Bonds5

About 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122454903) has the molecular formula C23H17ClF4N2O4 and a molecular weight of 496.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122454903
Molecular FormulaC23H17ClF4N2O4
Molecular Weight496.84 g/mol
Exact Mass496.08
IUPAC Name4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3OCC(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C23H17ClF4N2O4/c24-15-5-3-7-18(34-11-23(26,27)28)19(15)21(31)30-17-6-2-1-4-14(17)20(29-30)13-9-8-12(22(32)33)10-16(13)25/h3,5,7-10H,1-2,4,6,11H2,(H,32,33)
InChIKeyAEUYGZIVKCZABJ-UHFFFAOYSA-N
XLogP5.55
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
CID 122454747
4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454797
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid
CID 122458025
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 88920218
5-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]pyridine-2-carboxylic acid
CID 122454837
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-d]pyrimidin-3-yl]-3-fluorobenzoic acid
CID 155538306
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-formyl-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365809
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide
CID 122454417
ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate
CID 122454867
4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296100
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122458053
benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate
CID 122458048

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122454903) is 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3OCC(F)(F)F)c3c2CCCC3)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is AEUYGZIVKCZABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N2O4/c24-15-5-3-7-18(34-11-23(26,27)28)19(15)21(31)30-17-6-2-1-4-14(17)20(29-30)13-9-8-12(22(32)33)10-16(13)25/h3,5,7-10H,1-2,4,6,11H2,(H,32,33).
What are the key properties of 4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 496.84 g/mol, XLogP of 5.55, 5 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-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).