1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea

C34H41N5O3 — CID 68822898

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68822898) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68822898
• Molecular Formula: C34H41N5O3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.32
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)CCc3ccco3)CC2)cc1
• InChI: InChI=1S/C34H41N5O3/c1-24-11-13-27(14-12-24)39-31(23-30(37-39)34(2,3)4)36-33(41)35-29-10-6-5-8-26(29)22-25-17-19-38(20-18-25)32(40)16-15-28-9-7-21-42-28/h5-14,21,23,25H,15-20,22H2,1-4H3,(H2,35,36,41)
• InChIKey: PWEAQFFDCGMKFC-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea (CID 68822898) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)CCc3ccco3)CC2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is PWEAQFFDCGMKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-24-11-13-27(14-12-24)39-31(23-30(37-39)34(2,3)4)36-33(41)35-29-10-6-5-8-26(29)22-25-17-19-38(20-18-25)32(40)16-15-28-9-7-21-42-28/h5-14,21,23,25H,15-20,22H2,1-4H3,(H2,35,36,41).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 567.73 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[3-(furan-2-yl)propanoyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68822898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).