1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea

C20H28N6O — CID 118776982

About 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea

1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea (PubChem CID 118776982) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea
• PubChem CID: 118776982
• Molecular Formula: C20H28N6O
• Molecular Weight: 368.49 g/mol
• Exact Mass: 368.23
• IUPAC Name: 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea
• SMILES: Cc1nccn1CC1(CNC(=O)Nc2ccnn2CC2CC=CCC2)CC1
• InChI: InChI=1S/C20H28N6O/c1-16-21-11-12-25(16)15-20(8-9-20)14-22-19(27)24-18-7-10-23-26(18)13-17-5-3-2-4-6-17/h2-3,7,10-12,17H,4-6,8-9,13-15H2,1H3,(H2,22,24,27)
• InChIKey: VBJDJLWZQODODW-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.49
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea?

The IUPAC name of 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea (CID 118776982) is 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea.

What is the SMILES notation for 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea?

The canonical SMILES for 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea is Cc1nccn1CC1(CNC(=O)Nc2ccnn2CC2CC=CCC2)CC1.

What is the InChIKey of 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea?

The InChIKey is VBJDJLWZQODODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-16-21-11-12-25(16)15-20(8-9-20)14-22-19(27)24-18-7-10-23-26(18)13-17-5-3-2-4-6-17/h2-3,7,10-12,17H,4-6,8-9,13-15H2,1H3,(H2,22,24,27).

What are the key properties of 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea?

1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea has a molecular weight of 368.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-3-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]urea is sourced from PubChem (CID 118776982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).