3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane

C46H53BrN14O4S — CID 164998190

About 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane

3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane (PubChem CID 164998190) has the molecular formula C46H53BrN14O4S and a molecular weight of 977.99 g/mol. Its IUPAC name is 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane.

Molecular Properties

• Compound Name: 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane
• PubChem CID: 164998190
• Molecular Formula: C46H53BrN14O4S
• Molecular Weight: 977.99 g/mol
• Exact Mass: 976.33
• IUPAC Name: 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane
• SMILES: C#Cc1ccc2c(c1)nc(C)n2C.C=CC(=O)N1CCC(n2nc(Br)c(C(N)=O)c2NC)C1.C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C1.S
• InChI: InChI=1S/C23H25N7O2.C12H16BrN5O2.C11H10N2.H2S/c1-5-20(31)29-11-10-16(13-29)30-23(25-3)21(22(24)32)17(27-30)8-6-15-7-9-19-18(12-15)26-14(2)28(19)4;1-3-8(19)17-5-4-7(6-17)18-12(15-2)9(11(14)20)10(13)16-18;1-4-9-5-6-11-10(7-9)12-8(2)13(11)3;/h5,7,9,12,16,25H,1,10-11,13H2,2-4H3,(H2,24,32);3,7,15H,1,4-6H2,2H3,(H2,14,20);1,5-7H,2-3H3;1H2/t16-;;;/m0.../s1
• InChIKey: HVRSZNANWLHIAF-OKUPDQQSSA-N
• XLogP: 4.30
• TPSA: 222.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.99
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane?

The IUPAC name of 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane (CID 164998190) is 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane.

What is the SMILES notation for 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane?

The canonical SMILES for 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane is C#Cc1ccc2c(c1)nc(C)n2C.C=CC(=O)N1CCC(n2nc(Br)c(C(N)=O)c2NC)C1.C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C1.S.

What is the InChIKey of 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane?

The InChIKey is HVRSZNANWLHIAF-OKUPDQQSSA-N. The full InChI is InChI=1S/C23H25N7O2.C12H16BrN5O2.C11H10N2.H2S/c1-5-20(31)29-11-10-16(13-29)30-23(25-3)21(22(24)32)17(27-30)8-6-15-7-9-19-18(12-15)26-14(2)28(19)4;1-3-8(19)17-5-4-7(6-17)18-12(15-2)9(11(14)20)10(13)16-18;1-4-9-5-6-11-10(7-9)12-8(2)13(11)3;/h5,7,9,12,16,25H,1,10-11,13H2,2-4H3,(H2,24,32);3,7,15H,1,4-6H2,2H3,(H2,14,20);1,5-7H,2-3H3;1H2/t16-;;;/m0.../s1.

What are the key properties of 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane?

3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane has a molecular weight of 977.99 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane is sourced from PubChem (CID 164998190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).