1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

C17H27N7O — CID 71934161

About 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 71934161) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
• PubChem CID: 71934161
• Molecular Formula: C17H27N7O
• Molecular Weight: 345.45 g/mol
• Exact Mass: 345.23
• IUPAC Name: 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
• SMILES: Cn1cc(CCCNC(=O)NCCc2nnc3n2CCCCC3)cn1
• InChI: InChI=1S/C17H27N7O/c1-23-13-14(12-20-23)6-5-9-18-17(25)19-10-8-16-22-21-15-7-3-2-4-11-24(15)16/h12-13H,2-11H2,1H3,(H2,18,19,25)
• InChIKey: HJWABWMWTRXPKV-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.45
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?

The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (CID 71934161) is 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?

The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is Cn1cc(CCCNC(=O)NCCc2nnc3n2CCCCC3)cn1.

What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?

The InChIKey is HJWABWMWTRXPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-23-13-14(12-20-23)6-5-9-18-17(25)19-10-8-16-22-21-15-7-3-2-4-11-24(15)16/h12-13H,2-11H2,1H3,(H2,18,19,25).

What are the key properties of 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?

1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea has a molecular weight of 345.45 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is sourced from PubChem (CID 71934161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).