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

C36H37Cl2N5O6 — CID 172814278

IUPAC1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea
SMILESCOc1cc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(OC(C)(C)C)nn3-c3ccc(O)cc3)c(Cl)c2=O)ccc1Cl
InChIInChI=1S/C36H37Cl2N5O6/c1-22-16-30(33(38)34(45)42(22)20-23-10-15-28(37)29(17-23)47-5)48-21-25-9-7-6-8-24(25)19-39-35(46)40-31-18-32(49-36(2,3)4)41-43(31)26-11-13-27(44)14-12-26/h6-18,44H,19-21H2,1-5H3,(H2,39,40,46)
InChIKeySPJGXPHZWBDGEZ-UHFFFAOYSA-N
MW706.63 g/mol
LogP7.49
Rot. Bonds11

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

1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea (PubChem CID 172814278) has the molecular formula C36H37Cl2N5O6 and a molecular weight of 706.63 g/mol. Its IUPAC name is 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea
PubChem CID172814278
Molecular FormulaC36H37Cl2N5O6
Molecular Weight706.63 g/mol
Exact Mass705.21
IUPAC Name1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea
SMILESCOc1cc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(OC(C)(C)C)nn3-c3ccc(O)cc3)c(Cl)c2=O)ccc1Cl
InChIInChI=1S/C36H37Cl2N5O6/c1-22-16-30(33(38)34(45)42(22)20-23-10-15-28(37)29(17-23)47-5)48-21-25-9-7-6-8-24(25)19-39-35(46)40-31-18-32(49-36(2,3)4)41-43(31)26-11-13-27(44)14-12-26/h6-18,44H,19-21H2,1-5H3,(H2,39,40,46)
InChIKeySPJGXPHZWBDGEZ-UHFFFAOYSA-N
XLogP7.49
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.63
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea?
The IUPAC name of 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea (CID 172814278) is 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea.
What is the SMILES notation for 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea?
The canonical SMILES for 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea is COc1cc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(OC(C)(C)C)nn3-c3ccc(O)cc3)c(Cl)c2=O)ccc1Cl.
What is the InChIKey of 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea?
The InChIKey is SPJGXPHZWBDGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N5O6/c1-22-16-30(33(38)34(45)42(22)20-23-10-15-28(37)29(17-23)47-5)48-21-25-9-7-6-8-24(25)19-39-35(46)40-31-18-32(49-36(2,3)4)41-43(31)26-11-13-27(44)14-12-26/h6-18,44H,19-21H2,1-5H3,(H2,39,40,46).
What are the key properties of 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea?
1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea has a molecular weight of 706.63 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[1-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]pyrazol-5-yl]urea is sourced from PubChem (CID 172814278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).