2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate

C25H30N6O4S — CID 158761981

About 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate

2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate (PubChem CID 158761981) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate
• PubChem CID: 158761981
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCn1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cn1
• InChI: InChI=1S/C25H30N6O4S/c1-36(32,33)35-16-14-30-19-21(18-26-30)23-5-4-6-25-27-24(28-31(23)25)17-20-7-9-22(10-8-20)34-15-13-29-11-2-3-12-29/h4-10,18-19H,2-3,11-17H2,1H3
• InChIKey: IOUBPWQJWSERCQ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 103.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate?

The IUPAC name of 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate (CID 158761981) is 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cn1.

What is the InChIKey of 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate?

The InChIKey is IOUBPWQJWSERCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-36(32,33)35-16-14-30-19-21(18-26-30)23-5-4-6-25-27-24(28-31(23)25)17-20-7-9-22(10-8-20)34-15-13-29-11-2-3-12-29/h4-10,18-19H,2-3,11-17H2,1H3.

What are the key properties of 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate?

2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 510.62 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 158761981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).