1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea

C20H28N4O2 — CID 86994167

About 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea

1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 86994167) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
• PubChem CID: 86994167
• Molecular Formula: C20H28N4O2
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.22
• IUPAC Name: 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCCOCC1CC1
• InChI: InChI=1S/C20H28N4O2/c1-15-19(16(2)24(23-15)18-7-4-3-5-8-18)13-22-20(25)21-11-6-12-26-14-17-9-10-17/h3-5,7-8,17H,6,9-14H2,1-2H3,(H2,21,22,25)
• InChIKey: LLYYHWAZDIIVRK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea?

The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea (CID 86994167) is 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea.

What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea?

The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCCOCC1CC1.

What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea?

The InChIKey is LLYYHWAZDIIVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-19(16(2)24(23-15)18-7-4-3-5-8-18)13-22-20(25)21-11-6-12-26-14-17-9-10-17/h3-5,7-8,17H,6,9-14H2,1-2H3,(H2,21,22,25).

What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea?

1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea has a molecular weight of 356.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 86994167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).