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

C36H38ClN5O5 — CID 24875781

About 1-[3-tert-butyl-1-(3-chloro-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-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea (PubChem CID 24875781) has the molecular formula C36H38ClN5O5 and a molecular weight of 656.18 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-chloro-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-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea
• PubChem CID: 24875781
• Molecular Formula: C36H38ClN5O5
• Molecular Weight: 656.18 g/mol
• Exact Mass: 655.26
• IUPAC Name: 1-[3-tert-butyl-1-(3-chloro-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)c(Cl)c3)cc2=O)cc1
• InChI: InChI=1S/C36H38ClN5O5/c1-23-16-29(18-34(44)41(23)21-24-10-13-28(46-5)14-11-24)47-22-26-9-7-6-8-25(26)20-38-35(45)39-33-19-32(36(2,3)4)40-42(33)27-12-15-31(43)30(37)17-27/h6-19,43H,20-22H2,1-5H3,(H2,38,39,45)
• InChIKey: PVNADTPYVXBZRP-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 119.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.18
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-chloro-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-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[[1-[(4-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]urea (CID 24875781) is 1-[3-tert-butyl-1-(3-chloro-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-(3-chloro-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-(3-chloro-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)c(Cl)c3)cc2=O)cc1.

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

The InChIKey is PVNADTPYVXBZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O5/c1-23-16-29(18-34(44)41(23)21-24-10-13-28(46-5)14-11-24)47-22-26-9-7-6-8-25(26)20-38-35(45)39-33-19-32(36(2,3)4)40-42(33)27-12-15-31(43)30(37)17-27/h6-19,43H,20-22H2,1-5H3,(H2,38,39,45).

What are the key properties of 1-[3-tert-butyl-1-(3-chloro-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-(3-chloro-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 656.18 g/mol, XLogP of 6.96, 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-(3-chloro-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 24875781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).