1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea

C21H26N4O3 — CID 72886953

About 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea (PubChem CID 72886953) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
• PubChem CID: 72886953
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
• SMILES: Cc1cc(C)n(Cc2ccc(NC(=O)NCC(CO)Cc3ccco3)cc2)n1
• InChI: InChI=1S/C21H26N4O3/c1-15-10-16(2)25(24-15)13-17-5-7-19(8-6-17)23-21(27)22-12-18(14-26)11-20-4-3-9-28-20/h3-10,18,26H,11-14H2,1-2H3,(H2,22,23,27)
• InChIKey: CSZPZHBLNMJGMO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 92.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea?

The IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea (CID 72886953) is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea.

What is the SMILES notation for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea?

The canonical SMILES for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea is Cc1cc(C)n(Cc2ccc(NC(=O)NCC(CO)Cc3ccco3)cc2)n1.

What is the InChIKey of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea?

The InChIKey is CSZPZHBLNMJGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-10-16(2)25(24-15)13-17-5-7-19(8-6-17)23-21(27)22-12-18(14-26)11-20-4-3-9-28-20/h3-10,18,26H,11-14H2,1-2H3,(H2,22,23,27).

What are the key properties of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea?

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea has a molecular weight of 382.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea is sourced from PubChem (CID 72886953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).