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

C36H44N6O2 — CID 91259203

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

1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 91259203) has the molecular formula C36H44N6O2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 91259203
• Molecular Formula: C36H44N6O2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.35
• IUPAC Name: 1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: CCNc1ccc(C(=O)N2CCC(Cc3cccc(NC(=O)Nc4c(C(C)(C)C)cnn4-c4ccc(C)cc4)c3)CC2)cc1
• InChI: InChI=1S/C36H44N6O2/c1-6-37-29-14-12-28(13-15-29)34(43)41-20-18-26(19-21-41)22-27-8-7-9-30(23-27)39-35(44)40-33-32(36(3,4)5)24-38-42(33)31-16-10-25(2)11-17-31/h7-17,23-24,26,37H,6,18-22H2,1-5H3,(H2,39,40,44)
• InChIKey: KBIZLZXVUTXACG-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea (CID 91259203) is 1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea.

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

The canonical SMILES for 1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea is CCNc1ccc(C(=O)N2CCC(Cc3cccc(NC(=O)Nc4c(C(C)(C)C)cnn4-c4ccc(C)cc4)c3)CC2)cc1.

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

The InChIKey is KBIZLZXVUTXACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O2/c1-6-37-29-14-12-28(13-15-29)34(43)41-20-18-26(19-21-41)22-27-8-7-9-30(23-27)39-35(44)40-33-32(36(3,4)5)24-38-42(33)31-16-10-25(2)11-17-31/h7-17,23-24,26,37H,6,18-22H2,1-5H3,(H2,39,40,44).

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

1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 592.79 g/mol, XLogP of 7.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-[4-(ethylamino)benzoyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 91259203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).