acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane

C47H67BrN8O7S2 — CID 144793507

IUPACacetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane
SMILESC.C#C.C#Cc1cccc(-n2nc(C(=O)OCC)c3c2CCN(SC)C3)c1.CC.CC.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CN(S)CC2.CN(C)C=O.O=C1NCCC1O
InChIInChI=1S/C18H19N3O2S.C15H16BrN3O2S.C4H7NO2.C3H7NO.2C2H6.C2H2.CH4/c1-4-13-7-6-8-14(11-13)21-16-9-10-20(24-3)12-15(16)17(19-21)18(22)23-5-2;1-2-21-15(20)14-12-9-18(22)7-6-13(12)19(17-14)11-5-3-4-10(16)8-11;6-3-1-2-5-4(3)7;1-4(2)3-5;3*1-2;/h1,6-8,11H,5,9-10,12H2,2-3H3;3-5,8,22H,2,6-7,9H2,1H3;3,6H,1-2H2,(H,5,7);3H,1-2H3;2*1-2H3;1-2H;1H4
InChIKeyLARGUVQADBXMSW-UHFFFAOYSA-N
MW1000.14 g/mol
LogP7.19
Rot. Bonds8

About acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane

acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane (PubChem CID 144793507) has the molecular formula C47H67BrN8O7S2 and a molecular weight of 1000.14 g/mol. Its IUPAC name is acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane.

Molecular Properties

Compound Nameacetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane
PubChem CID144793507
Molecular FormulaC47H67BrN8O7S2
Molecular Weight1000.14 g/mol
Exact Mass998.38
IUPAC Nameacetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane
SMILESC.C#C.C#Cc1cccc(-n2nc(C(=O)OCC)c3c2CCN(SC)C3)c1.CC.CC.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CN(S)CC2.CN(C)C=O.O=C1NCCC1O
InChIInChI=1S/C18H19N3O2S.C15H16BrN3O2S.C4H7NO2.C3H7NO.2C2H6.C2H2.CH4/c1-4-13-7-6-8-14(11-13)21-16-9-10-20(24-3)12-15(16)17(19-21)18(22)23-5-2;1-2-21-15(20)14-12-9-18(22)7-6-13(12)19(17-14)11-5-3-4-10(16)8-11;6-3-1-2-5-4(3)7;1-4(2)3-5;3*1-2;/h1,6-8,11H,5,9-10,12H2,2-3H3;3-5,8,22H,2,6-7,9H2,1H3;3,6H,1-2H2,(H,5,7);3H,1-2H3;2*1-2H3;1-2H;1H4
InChIKeyLARGUVQADBXMSW-UHFFFAOYSA-N
XLogP7.19
TPSA164.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.14
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane?
The IUPAC name of acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane (CID 144793507) is acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane.
What is the SMILES notation for acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane?
The canonical SMILES for acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane is C.C#C.C#Cc1cccc(-n2nc(C(=O)OCC)c3c2CCN(SC)C3)c1.CC.CC.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CN(S)CC2.CN(C)C=O.O=C1NCCC1O.
What is the InChIKey of acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane?
The InChIKey is LARGUVQADBXMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.C15H16BrN3O2S.C4H7NO2.C3H7NO.2C2H6.C2H2.CH4/c1-4-13-7-6-8-14(11-13)21-16-9-10-20(24-3)12-15(16)17(19-21)18(22)23-5-2;1-2-21-15(20)14-12-9-18(22)7-6-13(12)19(17-14)11-5-3-4-10(16)8-11;6-3-1-2-5-4(3)7;1-4(2)3-5;3*1-2;/h1,6-8,11H,5,9-10,12H2,2-3H3;3-5,8,22H,2,6-7,9H2,1H3;3,6H,1-2H2,(H,5,7);3H,1-2H3;2*1-2H3;1-2H;1H4.
What are the key properties of acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane?
acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane has a molecular weight of 1000.14 g/mol, XLogP of 7.19, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N,N-dimethylformamide;ethane;ethyl 1-(3-bromophenyl)-5-sulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-(3-ethynylphenyl)-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;3-hydroxypyrrolidin-2-one;methane is sourced from PubChem (CID 144793507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).