1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea

C37H45N5O4 — CID 68823171

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68823171) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68823171
• Molecular Formula: C37H45N5O4
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.35
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: COc1ccc(C(=O)CN2CCC(Cc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)CC2)c(OC)c1
• InChI: InChI=1S/C37H45N5O4/c1-25-10-12-29(13-11-25)42-35(23-34(40-42)37(2,3)4)39-36(44)38-28-9-7-8-27(21-28)20-26-16-18-41(19-17-26)24-32(43)31-15-14-30(45-5)22-33(31)46-6/h7-15,21-23,26H,16-20,24H2,1-6H3,(H2,38,39,44)
• InChIKey: CHWOOCCGAAFSGG-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea (CID 68823171) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea is COc1ccc(C(=O)CN2CCC(Cc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c3)CC2)c(OC)c1.

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

The InChIKey is CHWOOCCGAAFSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-25-10-12-29(13-11-25)42-35(23-34(40-42)37(2,3)4)39-36(44)38-28-9-7-8-27(21-28)20-26-16-18-41(19-17-26)24-32(43)31-15-14-30(45-5)22-33(31)46-6/h7-15,21-23,26H,16-20,24H2,1-6H3,(H2,38,39,44).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 623.80 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68823171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).