methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate

C29H28N2O5 — CID 14871173

IUPACmethyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1C(Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)C(=O)OC
InChIInChI=1S/C29H28N2O5/c1-19-9-11-20(12-10-19)27-18-21(30-31(27)22-13-15-23(34-2)16-14-22)17-26(29(33)36-4)24-7-5-6-8-25(24)28(32)35-3/h5-16,18,26H,17H2,1-4H3
InChIKeyAQOLDNPAJHJOSA-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.14
Rot. Bonds8

About methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate

methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate (PubChem CID 14871173) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate
PubChem CID14871173
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Namemethyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1C(Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)C(=O)OC
InChIInChI=1S/C29H28N2O5/c1-19-9-11-20(12-10-19)27-18-21(30-31(27)22-13-15-23(34-2)16-14-22)17-26(29(33)36-4)24-7-5-6-8-25(24)28(32)35-3/h5-16,18,26H,17H2,1-4H3
InChIKeyAQOLDNPAJHJOSA-UHFFFAOYSA-N
XLogP5.14
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate?
The IUPAC name of methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate (CID 14871173) is methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate?
The canonical SMILES for methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate is COC(=O)c1ccccc1C(Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)C(=O)OC.
What is the InChIKey of methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate?
The InChIKey is AQOLDNPAJHJOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-19-9-11-20(12-10-19)27-18-21(30-31(27)22-13-15-23(34-2)16-14-22)17-26(29(33)36-4)24-7-5-6-8-25(24)28(32)35-3/h5-16,18,26H,17H2,1-4H3.
What are the key properties of methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate?
methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate is sourced from PubChem (CID 14871173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).