1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea

C42H51Cl2N5O5Si — CID 69077990

IUPAC1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea
SMILESCOc1cc(Cn2c(C)cc(OCC(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(O[Si](C)(C)C(C)(C)C)c3)c3ccccc3)c(Cl)c2=O)ccc1Cl
InChIInChI=1S/C42H51Cl2N5O5Si/c1-27-21-35(38(44)39(50)48(27)25-28-19-20-32(43)34(22-28)52-8)53-26-33(29-15-12-11-13-16-29)45-40(51)46-37-24-36(41(2,3)4)47-49(37)30-17-14-18-31(23-30)54-55(9,10)42(5,6)7/h11-24,33H,25-26H2,1-10H3,(H2,45,46,51)
InChIKeyKOUHUTOZRQNQSM-UHFFFAOYSA-N
MW804.89 g/mol
LogP10.33
Rot. Bonds12

About 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea

1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea (PubChem CID 69077990) has the molecular formula C42H51Cl2N5O5Si and a molecular weight of 804.89 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea
PubChem CID69077990
Molecular FormulaC42H51Cl2N5O5Si
Molecular Weight804.89 g/mol
Exact Mass803.30
IUPAC Name1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea
SMILESCOc1cc(Cn2c(C)cc(OCC(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(O[Si](C)(C)C(C)(C)C)c3)c3ccccc3)c(Cl)c2=O)ccc1Cl
InChIInChI=1S/C42H51Cl2N5O5Si/c1-27-21-35(38(44)39(50)48(27)25-28-19-20-32(43)34(22-28)52-8)53-26-33(29-15-12-11-13-16-29)45-40(51)46-37-24-36(41(2,3)4)47-49(37)30-17-14-18-31(23-30)54-55(9,10)42(5,6)7/h11-24,33H,25-26H2,1-10H3,(H2,45,46,51)
InChIKeyKOUHUTOZRQNQSM-UHFFFAOYSA-N
XLogP10.33
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea (CID 69077990) is 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea is COc1cc(Cn2c(C)cc(OCC(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(O[Si](C)(C)C(C)(C)C)c3)c3ccccc3)c(Cl)c2=O)ccc1Cl.
What is the InChIKey of 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea?
The InChIKey is KOUHUTOZRQNQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51Cl2N5O5Si/c1-27-21-35(38(44)39(50)48(27)25-28-19-20-32(43)34(22-28)52-8)53-26-33(29-15-12-11-13-16-29)45-40(51)46-37-24-36(41(2,3)4)47-49(37)30-17-14-18-31(23-30)54-55(9,10)42(5,6)7/h11-24,33H,25-26H2,1-10H3,(H2,45,46,51).
What are the key properties of 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea?
1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea has a molecular weight of 804.89 g/mol, XLogP of 10.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazol-5-yl]-3-[2-[[3-chloro-1-[(4-chloro-3-methoxyphenyl)methyl]-6-methyl-2-oxo-4-pyridinyl]oxy]-1-phenylethyl]urea is sourced from PubChem (CID 69077990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).