3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane

C44H74Cl2N8OS4 — CID 159644358

IUPAC3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane
SMILESC.C.C.C.C.C.C.C.C[C@H]1Cc2[nH]nc(-c3cccs3)c2CN1.C[C@H]1Cc2[nH]nc(-c3cccs3)c2CN1C(=O)N(C)c1cccc(Cl)c1.Nc1cccc(Cl)c1.S.S
InChIInChI=1S/C19H19ClN4OS.C11H13N3S.C6H6ClN.8CH4.2H2S/c1-12-9-16-15(18(22-21-16)17-7-4-8-26-17)11-24(12)19(25)23(2)14-6-3-5-13(20)10-14;1-7-5-9-8(6-12-7)11(14-13-9)10-3-2-4-15-10;7-5-2-1-3-6(8)4-5;;;;;;;;;;/h3-8,10,12H,9,11H2,1-2H3,(H,21,22);2-4,7,12H,5-6H2,1H3,(H,13,14);1-4H,8H2;8*1H4;2*1H2/t12-;7-;;;;;;;;;;;/m00.........../s1
InChIKeyMQTNFKCEUBBOFU-ZEXLZKMCSA-N
MW930.31 g/mol
LogP14.20
Rot. Bonds3

About 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane

3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane (PubChem CID 159644358) has the molecular formula C44H74Cl2N8OS4 and a molecular weight of 930.31 g/mol. Its IUPAC name is 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane.

Molecular Properties

Compound Name3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane
PubChem CID159644358
Molecular FormulaC44H74Cl2N8OS4
Molecular Weight930.31 g/mol
Exact Mass928.42
IUPAC Name3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane
SMILESC.C.C.C.C.C.C.C.C[C@H]1Cc2[nH]nc(-c3cccs3)c2CN1.C[C@H]1Cc2[nH]nc(-c3cccs3)c2CN1C(=O)N(C)c1cccc(Cl)c1.Nc1cccc(Cl)c1.S.S
InChIInChI=1S/C19H19ClN4OS.C11H13N3S.C6H6ClN.8CH4.2H2S/c1-12-9-16-15(18(22-21-16)17-7-4-8-26-17)11-24(12)19(25)23(2)14-6-3-5-13(20)10-14;1-7-5-9-8(6-12-7)11(14-13-9)10-3-2-4-15-10;7-5-2-1-3-6(8)4-5;;;;;;;;;;/h3-8,10,12H,9,11H2,1-2H3,(H,21,22);2-4,7,12H,5-6H2,1H3,(H,13,14);1-4H,8H2;8*1H4;2*1H2/t12-;7-;;;;;;;;;;;/m00.........../s1
InChIKeyMQTNFKCEUBBOFU-ZEXLZKMCSA-N
XLogP14.20
TPSA118.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.31
LogP ≤ 514.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane?
The IUPAC name of 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane (CID 159644358) is 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane.
What is the SMILES notation for 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane?
The canonical SMILES for 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane is C.C.C.C.C.C.C.C.C[C@H]1Cc2[nH]nc(-c3cccs3)c2CN1.C[C@H]1Cc2[nH]nc(-c3cccs3)c2CN1C(=O)N(C)c1cccc(Cl)c1.Nc1cccc(Cl)c1.S.S.
What is the InChIKey of 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane?
The InChIKey is MQTNFKCEUBBOFU-ZEXLZKMCSA-N. The full InChI is InChI=1S/C19H19ClN4OS.C11H13N3S.C6H6ClN.8CH4.2H2S/c1-12-9-16-15(18(22-21-16)17-7-4-8-26-17)11-24(12)19(25)23(2)14-6-3-5-13(20)10-14;1-7-5-9-8(6-12-7)11(14-13-9)10-3-2-4-15-10;7-5-2-1-3-6(8)4-5;;;;;;;;;;/h3-8,10,12H,9,11H2,1-2H3,(H,21,22);2-4,7,12H,5-6H2,1H3,(H,13,14);1-4H,8H2;8*1H4;2*1H2/t12-;7-;;;;;;;;;;;/m00.........../s1.
What are the key properties of 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane?
3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane has a molecular weight of 930.31 g/mol, XLogP of 14.20, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroaniline;(6S)-N-(3-chlorophenyl)-N,6-dimethyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;methane;(6S)-6-methyl-3-thiophen-2-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;sulfane is sourced from PubChem (CID 159644358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).