[3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate

C20H27N3O4S — CID 146597650

IUPAC[3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate
SMILESCCCn1nc(C(=O)N(C)C)c2c1CCC(OS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C20H27N3O4S/c1-5-12-23-18-11-8-15(13-17(18)19(21-23)20(24)22(3)4)27-28(25,26)16-9-6-14(2)7-10-16/h6-7,9-10,15H,5,8,11-13H2,1-4H3
InChIKeyMYGYMWKTFUTKLQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.57
Rot. Bonds6

About [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate

[3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 146597650) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate
PubChem CID146597650
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name[3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate
SMILESCCCn1nc(C(=O)N(C)C)c2c1CCC(OS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C20H27N3O4S/c1-5-12-23-18-11-8-15(13-17(18)19(21-23)20(24)22(3)4)27-28(25,26)16-9-6-14(2)7-10-16/h6-7,9-10,15H,5,8,11-13H2,1-4H3
InChIKeyMYGYMWKTFUTKLQ-UHFFFAOYSA-N
XLogP2.57
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
CID 72756933
1-benzyl-N,N-dimethyl-5-[methyl(2-phenylethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 56857748
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 159739256
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
1-benzyl-N,N-dimethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165010
[(3Z)-4-methylidene-3-[(Z)-3-methylpent-2-enylidene]cyclohexyl] 4-methylbenzenesulfonate
CID 173465715
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
1-benzyl-N,N-dimethyl-5-(2-methylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165410
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
[5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164969

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate (CID 146597650) is [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate is CCCn1nc(C(=O)N(C)C)c2c1CCC(OS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is MYGYMWKTFUTKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-12-23-18-11-8-15(13-17(18)19(21-23)20(24)22(3)4)27-28(25,26)16-9-6-14(2)7-10-16/h6-7,9-10,15H,5,8,11-13H2,1-4H3.
What are the key properties of [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate?
[3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 405.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146597650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).