1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea

C36H39N5O5 — CID 24875693

About 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea

1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea (PubChem CID 24875693) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea
• PubChem CID: 24875693
• Molecular Formula: C36H39N5O5
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea
• SMILES: COc1ccc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(O)cc3)cc2=O)cc1
• InChI: InChI=1S/C36H39N5O5/c1-24-18-31(19-34(43)40(24)22-25-10-16-30(45-5)17-11-25)46-23-27-9-7-6-8-26(27)21-37-35(44)38-33-20-32(36(2,3)4)39-41(33)28-12-14-29(42)15-13-28/h6-20,42H,21-23H2,1-5H3,(H2,37,38,44)
• InChIKey: DIZUIKACHXRIRT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 119.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea (CID 24875693) is 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea is COc1ccc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(O)cc3)cc2=O)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea?

The InChIKey is DIZUIKACHXRIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-24-18-31(19-34(43)40(24)22-25-10-16-30(45-5)17-11-25)46-23-27-9-7-6-8-26(27)21-37-35(44)38-33-20-32(36(2,3)4)39-41(33)28-12-14-29(42)15-13-28/h6-20,42H,21-23H2,1-5H3,(H2,37,38,44).

What are the key properties of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea?

1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea has a molecular weight of 621.74 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea is sourced from PubChem (CID 24875693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).