1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone

C19H18ClIN2O2 — CID 134168026

IUPAC1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone
SMILESCC(=O)[C@H]1CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C19H18ClIN2O2/c1-10(24)12-7-8-14-16(9-12)23(22-18(14)21)19(25)17-13(11-5-6-11)3-2-4-15(17)20/h2-4,11-12H,5-9H2,1H3/t12-/m0/s1
InChIKeyFRTZWWRLARPAFS-LBPRGKRZSA-N
MW468.72 g/mol
LogP4.40
Rot. Bonds3

About 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone

1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone (PubChem CID 134168026) has the molecular formula C19H18ClIN2O2 and a molecular weight of 468.72 g/mol. Its IUPAC name is 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone
PubChem CID134168026
Molecular FormulaC19H18ClIN2O2
Molecular Weight468.72 g/mol
Exact Mass468.01
IUPAC Name1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone
SMILESCC(=O)[C@H]1CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1
InChIInChI=1S/C19H18ClIN2O2/c1-10(24)12-7-8-14-16(9-12)23(22-18(14)21)19(25)17-13(11-5-6-11)3-2-4-15(17)20/h2-4,11-12H,5-9H2,1H3/t12-/m0/s1
InChIKeyFRTZWWRLARPAFS-LBPRGKRZSA-N
XLogP4.40
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.72
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122492615
(2-chloro-6-cyclopropylphenyl)-(3-iodo-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl)methanone
CID 129091761
(2-chloro-6-cyclopropylphenyl)-[6-(hydroxymethyl)-3-iodo-6-methyl-5,7-dihydro-4H-indazol-1-yl]methanone
CID 129091620
(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-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 138625309
methyl 1-(2-chloro-6-cyclopropylbenzoyl)-3-(2-fluoro-4-methoxycarbonylphenyl)-4,5,6,7-tetrahydroindazole-6-carboxylate
CID 122458069
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-(1-hydroxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 139292289
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
lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide
CID 158592716
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-[(2S)-2-(hydroxymethyl)azetidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 129094875

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone?
The IUPAC name of 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone (CID 134168026) is 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone.
What is the SMILES notation for 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone?
The canonical SMILES for 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone is CC(=O)[C@H]1CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.
What is the InChIKey of 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone?
The InChIKey is FRTZWWRLARPAFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClIN2O2/c1-10(24)12-7-8-14-16(9-12)23(22-18(14)21)19(25)17-13(11-5-6-11)3-2-4-15(17)20/h2-4,11-12H,5-9H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone?
1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone has a molecular weight of 468.72 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone is sourced from PubChem (CID 134168026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).