methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate

C29H36N2O5 — CID 11554984

IUPACmethyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(Cc2ccc(OCc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CO1
InChIInChI=1S/C29H36N2O5/c1-20-7-11-23(12-8-20)31-24(16-26(30-31)28(2,3)4)19-34-25-13-9-21(10-14-25)15-22-17-35-29(5,36-18-22)27(32)33-6/h7-14,16,22H,15,17-19H2,1-6H3
InChIKeyRWYWGQTVJFAFKQ-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.15
Rot. Bonds7

About methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate

methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 11554984) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID11554984
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Namemethyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(Cc2ccc(OCc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CO1
InChIInChI=1S/C29H36N2O5/c1-20-7-11-23(12-8-20)31-24(16-26(30-31)28(2,3)4)19-34-25-13-9-21(10-14-25)15-22-17-35-29(5,36-18-22)27(32)33-6/h7-14,16,22H,15,17-19H2,1-6H3
InChIKeyRWYWGQTVJFAFKQ-UHFFFAOYSA-N
XLogP5.15
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 11554984) is methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(Cc2ccc(OCc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)CO1.
What is the InChIKey of methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is RWYWGQTVJFAFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-20-7-11-23(12-8-20)31-24(16-26(30-31)28(2,3)4)19-34-25-13-9-21(10-14-25)15-22-17-35-29(5,36-18-22)27(32)33-6/h7-14,16,22H,15,17-19H2,1-6H3.
What are the key properties of methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 11554984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).