4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid

C24H21ClN2O4 — CID 122458036

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1O
InChIInChI=1S/C24H21ClN2O4/c25-18-6-3-5-15(13-8-9-13)21(18)23(29)27-19-7-2-1-4-16(19)22(26-27)14-10-11-17(24(30)31)20(28)12-14/h3,5-6,10-13,28H,1-2,4,7-9H2,(H,30,31)
InChIKeyGLSUWUHGTAXNFQ-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.05
Rot. Bonds4

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid (PubChem CID 122458036) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid
PubChem CID122458036
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1O
InChIInChI=1S/C24H21ClN2O4/c25-18-6-3-5-15(13-8-9-13)21(18)23(29)27-19-7-2-1-4-16(19)22(26-27)14-10-11-17(24(30)31)20(28)12-14/h3,5-6,10-13,28H,1-2,4,7-9H2,(H,30,31)
InChIKeyGLSUWUHGTAXNFQ-UHFFFAOYSA-N
XLogP5.05
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid with MolForge

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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-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-[(3-Chloro-5-fluorophenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 73295379
4-(1-(2-chloro-6-cyclopropylbenzyl)-4-fluoro-1H-indazol-3-yl)-5-fluoro-2-hydroxybenzoic acid
CID 73295547
4-(1-(2-chloro-6-methylbenzyl)-4-fluoro-1H-indazol-3-yl)-5-fluoro-2-hydroxybenzoic acid
CID 73295710
US10196354, Example 1AC
CID 73295766
4-[1-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
CID 118253277

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid (CID 122458036) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCCC3)cc1O.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid?
The InChIKey is GLSUWUHGTAXNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c25-18-6-3-5-15(13-8-9-13)21(18)23(29)27-19-7-2-1-4-16(19)22(26-27)14-10-11-17(24(30)31)20(28)12-14/h3,5-6,10-13,28H,1-2,4,7-9H2,(H,30,31).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid has a molecular weight of 436.90 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 122458036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).