1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C17H20BrN3O3S — CID 71889495

IUPAC1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1nn(-c2cccc(Br)c2)c2c1CCCC2
InChIInChI=1S/C17H20BrN3O3S/c1-25(23,24)10-9-19-17(22)16-14-7-2-3-8-15(14)21(20-16)13-6-4-5-12(18)11-13/h4-6,11H,2-3,7-10H2,1H3,(H,19,22)
InChIKeyWYCSCRBBHVXSBI-UHFFFAOYSA-N
MW426.34 g/mol
LogP2.29
Rot. Bonds5

About 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 71889495) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID71889495
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1nn(-c2cccc(Br)c2)c2c1CCCC2
InChIInChI=1S/C17H20BrN3O3S/c1-25(23,24)10-9-19-17(22)16-14-7-2-3-8-15(14)21(20-16)13-6-4-5-12(18)11-13/h4-6,11H,2-3,7-10H2,1H3,(H,19,22)
InChIKeyWYCSCRBBHVXSBI-UHFFFAOYSA-N
XLogP2.29
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119504417
N-(2-aminoethyl)-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;hydrochloride
CID 119384062
1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 78886335
N-(3-aminopropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119409052
1-(3-bromophenyl)-N-[2-(2-oxoazepan-1-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55790886
N-(2-amino-2-methylpropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119630738
1-(3-bromophenyl)-N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120831720
1-(3-bromophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47047806
1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55852096
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55791755
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120508126
ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 55789318

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 71889495) is 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CS(=O)(=O)CCNC(=O)c1nn(-c2cccc(Br)c2)c2c1CCCC2.
What is the InChIKey of 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is WYCSCRBBHVXSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-25(23,24)10-9-19-17(22)16-14-7-2-3-8-15(14)21(20-16)13-6-4-5-12(18)11-13/h4-6,11H,2-3,7-10H2,1H3,(H,19,22).
What are the key properties of 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 426.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 71889495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).