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

C27H25ClFN3O4 — CID 122458053

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C27H25ClFN3O4/c1-31(2)25(33)15-8-11-19-22(13-15)32(26(34)23-17(14-6-7-14)4-3-5-20(23)28)30-24(19)18-10-9-16(27(35)36)12-21(18)29/h3-5,9-10,12,14-15H,6-8,11,13H2,1-2H3,(H,35,36)
InChIKeyZDMOPBZJKRQTOX-UHFFFAOYSA-N
MW509.97 g/mol
LogP4.80
Rot. Bonds5

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

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122458053) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122458053
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESCN(C)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C27H25ClFN3O4/c1-31(2)25(33)15-8-11-19-22(13-15)32(26(34)23-17(14-6-7-14)4-3-5-20(23)28)30-24(19)18-10-9-16(27(35)36)12-21(18)29/h3-5,9-10,12,14-15H,6-8,11,13H2,1-2H3,(H,35,36)
InChIKeyZDMOPBZJKRQTOX-UHFFFAOYSA-N
XLogP4.80
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-formyl-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365809
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122458069
4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl(pyridin-4-ylmethyl)carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155337516
methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
CID 122492997
4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155337497
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122492585
4-[1-[2-chloro-6-(1-cyclopropyl-2,2-difluoroethyl)benzoyl]-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365910
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 138625309
(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 135362036
4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454797
1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone
CID 134168026
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122458053) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is CN(C)C(=O)C1CCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is ZDMOPBZJKRQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c1-31(2)25(33)15-8-11-19-22(13-15)32(26(34)23-17(14-6-7-14)4-3-5-20(23)28)30-24(19)18-10-9-16(27(35)36)12-21(18)29/h3-5,9-10,12,14-15H,6-8,11,13H2,1-2H3,(H,35,36).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 509.97 g/mol, XLogP of 4.80, 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-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).