(6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane

C39H71ClN7OS4+ — CID 159865759

IUPAC(6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane
SMILESC.C.C.C.C.C.C.C.C[C@H]1Cc2[nH][n+](C)c(-c3cccs3)c2CN1C(=O)Nc1cccc(Cl)c1.C[C@H]1Cc2nn(C)c(-c3cccs3)c2CN1.S.S
InChIInChI=1S/C19H19ClN4OS.C12H15N3S.8CH4.2H2S/c1-12-9-16-15(18(23(2)22-16)17-7-4-8-26-17)11-24(12)19(25)21-14-6-3-5-13(20)10-14;1-8-6-10-9(7-13-8)12(15(2)14-10)11-4-3-5-16-11;;;;;;;;;;/h3-8,10,12H,9,11H2,1-2H3,(H,21,25);3-5,8,13H,6-7H2,1-2H3;8*1H4;2*1H2/p+1/t12-;8-;;;;;;;;;;/m00........../s1
InChIKeyHZQOLIXWUYOSAD-GBYCYFMNSA-O
MW817.77 g/mol
LogP11.70
Rot. Bonds3

About (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane

(6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane (PubChem CID 159865759) has the molecular formula C39H71ClN7OS4+ and a molecular weight of 817.77 g/mol. Its IUPAC name is (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane.

Molecular Properties

Compound Name(6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane
PubChem CID159865759
Molecular FormulaC39H71ClN7OS4+
Molecular Weight817.77 g/mol
Exact Mass816.43
IUPAC Name(6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane
SMILESC.C.C.C.C.C.C.C.C[C@H]1Cc2[nH][n+](C)c(-c3cccs3)c2CN1C(=O)Nc1cccc(Cl)c1.C[C@H]1Cc2nn(C)c(-c3cccs3)c2CN1.S.S
InChIInChI=1S/C19H19ClN4OS.C12H15N3S.8CH4.2H2S/c1-12-9-16-15(18(23(2)22-16)17-7-4-8-26-17)11-24(12)19(25)21-14-6-3-5-13(20)10-14;1-8-6-10-9(7-13-8)12(15(2)14-10)11-4-3-5-16-11;;;;;;;;;;/h3-8,10,12H,9,11H2,1-2H3,(H,21,25);3-5,8,13H,6-7H2,1-2H3;8*1H4;2*1H2/p+1/t12-;8-;;;;;;;;;;/m00........../s1
InChIKeyHZQOLIXWUYOSAD-GBYCYFMNSA-O
XLogP11.70
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.77
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane with MolForge

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Related Compounds

N-(3-chlorophenyl)-3-(3-thienyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435049
(6S)-N-(3-chlorophenyl)-1,6-dimethyl-3-(2-thienyl)-6,7-dihydro-4H-pyrazolo [4,3-c]pyridine-5-carboxamide
CID 121435061
(6S)-N-(3-chlorophenyl)-6-methyl-3-(2-thienyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435123
(6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-(2-thienyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435143
N-(3-chlorophenyl)-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442818
N-(3-chloro-2-fluorophenyl)-6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442813
N-(3-chloro-4-fluorophenyl)-6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442829
(6S)-N-(3-chloro-2-fluorophenyl)-6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442875
(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442883
(6R)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442889
(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-(2-thienyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435035
N-(3-chlorophenyl)-6-methyl-3-(3-thienyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435072

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane?
The IUPAC name of (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane (CID 159865759) is (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane.
What is the SMILES notation for (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane?
The canonical SMILES for (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane is C.C.C.C.C.C.C.C.C[C@H]1Cc2[nH][n+](C)c(-c3cccs3)c2CN1C(=O)Nc1cccc(Cl)c1.C[C@H]1Cc2nn(C)c(-c3cccs3)c2CN1.S.S.
What is the InChIKey of (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane?
The InChIKey is HZQOLIXWUYOSAD-GBYCYFMNSA-O. The full InChI is InChI=1S/C19H19ClN4OS.C12H15N3S.8CH4.2H2S/c1-12-9-16-15(18(23(2)22-16)17-7-4-8-26-17)11-24(12)19(25)21-14-6-3-5-13(20)10-14;1-8-6-10-9(7-13-8)12(15(2)14-10)11-4-3-5-16-11;;;;;;;;;;/h3-8,10,12H,9,11H2,1-2H3,(H,21,25);3-5,8,13H,6-7H2,1-2H3;8*1H4;2*1H2/p+1/t12-;8-;;;;;;;;;;/m00........../s1.
What are the key properties of (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane?
(6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane has a molecular weight of 817.77 g/mol, XLogP of 11.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3-chlorophenyl)-2,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-ium-5-carboxamide;(6S)-2,6-dimethyl-3-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine;methane;sulfane is sourced from PubChem (CID 159865759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).