1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine

C14H24N4O2S — CID 82751223

IUPAC1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1n[nH]c(C)c1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C14H24N4O2S/c1-10-14(12(9-15-2)17-16-10)21(19,20)18-8-7-11-5-3-4-6-13(11)18/h11,13,15H,3-9H2,1-2H3,(H,16,17)
InChIKeyWGRBGOQUNGJNDV-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.39
Rot. Bonds4

About 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine

1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine (PubChem CID 82751223) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine
PubChem CID82751223
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1n[nH]c(C)c1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C14H24N4O2S/c1-10-14(12(9-15-2)17-16-10)21(19,20)18-8-7-11-5-3-4-6-13(11)18/h11,13,15H,3-9H2,1-2H3,(H,16,17)
InChIKeyWGRBGOQUNGJNDV-UHFFFAOYSA-N
XLogP1.39
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine
CID 82751698
N-methyl-1-[5-methyl-4-(2-propylpiperidin-1-yl)sulfonyl-1H-pyrazol-3-yl]methanamine
CID 83046356
1-[4-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine
CID 83224009
1-[4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine
CID 107396177
N-(2,2-dimethylcyclohexyl)-5-methyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonamide
CID 106071371
4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]piperidine
CID 60979617
(4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102728988
[5-methyl-4-(2-propylpiperidin-1-yl)sulfonyl-1H-pyrazol-3-yl]methanol
CID 83057456
5-methyl-3-(methylaminomethyl)-N-(2-pyrrolidin-1-ylpropyl)-1H-pyrazole-4-sulfonamide
CID 106073068
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680713
N',N',5-trimethyl-3-(methylaminomethyl)-1H-pyrazole-4-sulfonohydrazide
CID 106074682
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
CID 82751740

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine (CID 82751223) is 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine is CNCc1n[nH]c(C)c1S(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is WGRBGOQUNGJNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-10-14(12(9-15-2)17-16-10)21(19,20)18-8-7-11-5-3-4-6-13(11)18/h11,13,15H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine?
1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 312.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 82751223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).