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

C35H42N6O2 — CID 68827211

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68827211) has the molecular formula C35H42N6O2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68827211
• Molecular Formula: C35H42N6O2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.34
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)CCc3cccnc3)CC2)cc1
• InChI: InChI=1S/C35H42N6O2/c1-25-11-14-29(15-12-25)41-32(23-31(39-41)35(2,3)4)38-34(43)37-30-10-6-5-9-28(30)22-26-17-20-40(21-18-26)33(42)16-13-27-8-7-19-36-24-27/h5-12,14-15,19,23-24,26H,13,16-18,20-22H2,1-4H3,(H2,37,38,43)
• InChIKey: BRZVOZRPGCPXEQ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	6.93
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-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea (CID 68827211) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)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-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)CCc3cccnc3)CC2)cc1.

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

The InChIKey is BRZVOZRPGCPXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O2/c1-25-11-14-29(15-12-25)41-32(23-31(39-41)35(2,3)4)38-34(43)37-30-10-6-5-9-28(30)22-26-17-20-40(21-18-26)33(42)16-13-27-8-7-19-36-24-27/h5-12,14-15,19,23-24,26H,13,16-18,20-22H2,1-4H3,(H2,37,38,43).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 578.76 g/mol, XLogP of 6.93, 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-pyridin-3-ylpropanoyl)piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68827211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).