5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

C25H30N8O3S — CID 142359612

About 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (PubChem CID 142359612) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• PubChem CID: 142359612
• Molecular Formula: C25H30N8O3S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.22
• IUPAC Name: 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2cnc(C)cn2)nnc1-c1cc2n(n1)CCC2
• InChI: InChI=1S/C25H30N8O3S/c1-15-13-27-19(14-26-15)23(36-5)16(2)37-31-25-29-28-24(18-12-17-8-7-11-32(17)30-18)33(25)22-20(34-3)9-6-10-21(22)35-4/h6,9-10,12-14,16,23H,7-8,11H2,1-5H3,(H,29,31)
• InChIKey: HGXBTECHHMSEGS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 114.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The IUPAC name of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (CID 142359612) is 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The canonical SMILES for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2cnc(C)cn2)nnc1-c1cc2n(n1)CCC2.

What is the InChIKey of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The InChIKey is HGXBTECHHMSEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-15-13-27-19(14-26-15)23(36-5)16(2)37-31-25-29-28-24(18-12-17-8-7-11-32(17)30-18)33(25)22-20(34-3)9-6-10-21(22)35-4/h6,9-10,12-14,16,23H,7-8,11H2,1-5H3,(H,29,31).

What are the key properties of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine has a molecular weight of 522.64 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-4-(2,6-dimethoxyphenyl)-N-[1-methoxy-1-(5-methylpyrazin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 142359612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).