1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea

C25H31N5O2 — CID 86902460

About 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea (PubChem CID 86902460) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
• PubChem CID: 86902460
• Molecular Formula: C25H31N5O2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.25
• IUPAC Name: 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
• SMILES: Cc1cc(C)n(Cc2cccc(NC(=O)NCc3cccc(CN4CCOCC4)c3)c2)n1
• InChI: InChI=1S/C25H31N5O2/c1-19-13-20(2)30(28-19)18-23-7-4-8-24(15-23)27-25(31)26-16-21-5-3-6-22(14-21)17-29-9-11-32-12-10-29/h3-8,13-15H,9-12,16-18H2,1-2H3,(H2,26,27,31)
• InChIKey: XWDJVAHFZPKWIC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea?

The IUPAC name of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea (CID 86902460) is 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea.

What is the SMILES notation for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea?

The canonical SMILES for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea is Cc1cc(C)n(Cc2cccc(NC(=O)NCc3cccc(CN4CCOCC4)c3)c2)n1.

What is the InChIKey of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea?

The InChIKey is XWDJVAHFZPKWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-19-13-20(2)30(28-19)18-23-7-4-8-24(15-23)27-25(31)26-16-21-5-3-6-22(14-21)17-29-9-11-32-12-10-29/h3-8,13-15H,9-12,16-18H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea?

1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea has a molecular weight of 433.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 86902460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).