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

C19H18ClIN2O3 — CID 122492615

IUPACmethyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCOC(=O)[C@H]1CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C19H18ClIN2O3/c1-26-19(25)11-7-8-13-15(9-11)23(22-17(13)21)18(24)16-12(10-5-6-10)3-2-4-14(16)20/h2-4,10-11H,5-9H2,1H3/t11-/m0/s1
InChIKeyIUAVAKAEXAAZAL-NSHDSACASA-N
MW484.72 g/mol
LogP3.98
Rot. Bonds3

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

methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate (PubChem CID 122492615) has the molecular formula C19H18ClIN2O3 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
PubChem CID122492615
Molecular FormulaC19H18ClIN2O3
Molecular Weight484.72 g/mol
Exact Mass484.01
IUPAC Namemethyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
SMILESCOC(=O)[C@H]1CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C19H18ClIN2O3/c1-26-19(25)11-7-8-13-15(9-11)23(22-17(13)21)18(24)16-12(10-5-6-10)3-2-4-14(16)20/h2-4,10-11H,5-9H2,1H3/t11-/m0/s1
InChIKeyIUAVAKAEXAAZAL-NSHDSACASA-N
XLogP3.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.72
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone
CID 134168026
(2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone
CID 129091761
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122458069
(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone
CID 129091620
ethane;methyl 1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-methyl-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 145304560
(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-cyclopropylbenzoyl)-6-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129096186
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-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-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 138625309
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-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129096155

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate?
The IUPAC name of methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate (CID 122492615) is methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate.
What is the SMILES notation for methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate?
The canonical SMILES for methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate is COC(=O)[C@H]1CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate?
The InChIKey is IUAVAKAEXAAZAL-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClIN2O3/c1-26-19(25)11-7-8-13-15(9-11)23(22-17(13)21)18(24)16-12(10-5-6-10)3-2-4-14(16)20/h2-4,10-11H,5-9H2,1H3/t11-/m0/s1.
What are the key properties of methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate?
methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate has a molecular weight of 484.72 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate is sourced from PubChem (CID 122492615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).