1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea

C33H37ClN6O3 — CID 68826396

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68826396) has the molecular formula C33H37ClN6O3 and a molecular weight of 601.15 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68826396
• Molecular Formula: C33H37ClN6O3
• Molecular Weight: 601.15 g/mol
• Exact Mass: 600.26
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3c[nH]c(=O)c(Cl)c3)CC2)cc1
• InChI: InChI=1S/C33H37ClN6O3/c1-21-9-11-25(12-10-21)40-29(19-28(38-40)33(2,3)4)37-32(43)36-27-8-6-5-7-23(27)17-22-13-15-39(16-14-22)31(42)24-18-26(34)30(41)35-20-24/h5-12,18-20,22H,13-17H2,1-4H3,(H,35,41)(H2,36,37,43)
• InChIKey: YLYOLUAKGFSAHH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 112.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.15
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
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-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea (CID 68826396) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)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-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3c[nH]c(=O)c(Cl)c3)CC2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is YLYOLUAKGFSAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O3/c1-21-9-11-25(12-10-21)40-29(19-28(38-40)33(2,3)4)37-32(43)36-27-8-6-5-7-23(27)17-22-13-15-39(16-14-22)31(42)24-18-26(34)30(41)35-20-24/h5-12,18-20,22H,13-17H2,1-4H3,(H,35,41)(H2,36,37,43).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 601.15 g/mol, XLogP of 6.56, 6 rotatable bonds, 3 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-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68826396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).