methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate

C27H24ClFN2O5 — CID 122458069

IUPACmethyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)OC)C3)c(F)c1
InChIInChI=1S/C27H24ClFN2O5/c1-35-26(33)15-8-10-18(21(29)12-15)24-19-11-9-16(27(34)36-2)13-22(19)31(30-24)25(32)23-17(14-6-7-14)4-3-5-20(23)28/h3-5,8,10,12,14,16H,6-7,9,11,13H2,1-2H3
InChIKeyKPVLLOWDNKKGKQ-UHFFFAOYSA-N
MW510.95 g/mol
LogP4.97
Rot. Bonds5

About methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate

methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate (PubChem CID 122458069) has the molecular formula C27H24ClFN2O5 and a molecular weight of 510.95 g/mol. Its IUPAC name is methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
PubChem CID122458069
Molecular FormulaC27H24ClFN2O5
Molecular Weight510.95 g/mol
Exact Mass510.14
IUPAC Namemethyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)OC)C3)c(F)c1
InChIInChI=1S/C27H24ClFN2O5/c1-35-26(33)15-8-10-18(21(29)12-15)24-19-11-9-16(27(34)36-2)13-22(19)31(30-24)25(32)23-17(14-6-7-14)4-3-5-20(23)28/h3-5,8,10,12,14,16H,6-7,9,11,13H2,1-2H3
InChIKeyKPVLLOWDNKKGKQ-UHFFFAOYSA-N
XLogP4.97
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate with MolForge

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Related Compounds

methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
CID 122492997
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122458053
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-formyl-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155365809
methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122492615
1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone
CID 134168026
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-ethylindazole-6-carboxylate
CID 123804956
(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
tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 129080617
methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458000
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
benzyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-5-fluoro-2-phenylmethoxybenzoate
CID 122458048
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129096186

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate?
The IUPAC name of methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate (CID 122458069) is methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)OC)C3)c(F)c1.
What is the InChIKey of methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate?
The InChIKey is KPVLLOWDNKKGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O5/c1-35-26(33)15-8-10-18(21(29)12-15)24-19-11-9-16(27(34)36-2)13-22(19)31(30-24)25(32)23-17(14-6-7-14)4-3-5-20(23)28/h3-5,8,10,12,14,16H,6-7,9,11,13H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate?
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate has a molecular weight of 510.95 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate is sourced from PubChem (CID 122458069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).