1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea

C37H42N6O2 — CID 68823875

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68823875) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68823875
• Molecular Formula: C37H42N6O2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.34
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)c4cccc(C(C)C#N)c4)CC3)c2)cc1
• InChI: InChI=1S/C37H42N6O2/c1-25-12-14-32(15-13-25)43-34(23-33(41-43)37(3,4)5)40-36(45)39-31-11-6-8-28(21-31)20-27-16-18-42(19-17-27)35(44)30-10-7-9-29(22-30)26(2)24-38/h6-15,21-23,26-27H,16-20H2,1-5H3,(H2,39,40,45)
• InChIKey: GUBVXDNEXILIOR-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	7.84
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-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea (CID 68823875) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]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-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CCN(C(=O)c4cccc(C(C)C#N)c4)CC3)c2)cc1.

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

The InChIKey is GUBVXDNEXILIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-25-12-14-32(15-13-25)43-34(23-33(41-43)37(3,4)5)40-36(45)39-31-11-6-8-28(21-31)20-27-16-18-42(19-17-27)35(44)30-10-7-9-29(22-30)26(2)24-38/h6-15,21-23,26-27H,16-20H2,1-5H3,(H2,39,40,45).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 602.78 g/mol, XLogP of 7.84, 7 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-[3-[[1-[3-(1-cyanoethyl)benzoyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68823875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).