4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

C21H12Cl2F2N2O3 — CID 73295544

IUPAC4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3cc(Cl)ccc3Cl)c3cccc(F)c23)cc1O
InChIInChI=1S/C21H12Cl2F2N2O3/c22-11-4-5-14(23)10(6-11)9-27-17-3-1-2-15(24)19(17)20(26-27)12-8-18(28)13(21(29)30)7-16(12)25/h1-8,28H,9H2,(H,29,30)
InChIKeyZQYPITWSSIRYAA-UHFFFAOYSA-N
MW449.24 g/mol
LogP5.74
Rot. Bonds4

About 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 73295544) has the molecular formula C21H12Cl2F2N2O3 and a molecular weight of 449.24 g/mol. Its IUPAC name is 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID73295544
Molecular FormulaC21H12Cl2F2N2O3
Molecular Weight449.24 g/mol
Exact Mass448.02
IUPAC Name4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3cc(Cl)ccc3Cl)c3cccc(F)c23)cc1O
InChIInChI=1S/C21H12Cl2F2N2O3/c22-11-4-5-14(23)10(6-11)9-27-17-3-1-2-15(24)19(17)20(26-27)12-8-18(28)13(21(29)30)7-16(12)25/h1-8,28H,9H2,(H,29,30)
InChIKeyZQYPITWSSIRYAA-UHFFFAOYSA-N
XLogP5.74
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.24
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-2-hydroxybenzoic acid
CID 68278907
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-methoxybenzoic acid
CID 68278937
4-[6-(Azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 72943688
4-[1-[(2,6-Dichlorophenyl)methyl]indazol-3-yl]benzoic acid
CID 155532208
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
CID 73295032
4-[1-[(2-Chloro-6-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295374
4-[1-[(2-Chloro-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295376
4-[1-[(2-Chloro-4-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295377
4-[1-[(2-Bromo-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295378
4-[1-[(3-Chloro-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295379
4-[1-[(3,5-Dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295542
5-Fluoro-4-[4-fluoro-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]indazol-3-yl]-2-hydroxybenzoic acid
CID 73295546

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 73295544) is 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(-c2nn(Cc3cc(Cl)ccc3Cl)c3cccc(F)c23)cc1O.
What is the InChIKey of 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is ZQYPITWSSIRYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F2N2O3/c22-11-4-5-14(23)10(6-11)9-27-17-3-1-2-15(24)19(17)20(26-27)12-8-18(28)13(21(29)30)7-16(12)25/h1-8,28H,9H2,(H,29,30).
What are the key properties of 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 449.24 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,5-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 73295544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).