methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate

C29H30N2O6 — CID 17025303

IUPACmethyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H30N2O6/c1-18-27(21-11-13-23(33-2)25(15-21)35-4)30-31(17-19-7-9-20(10-8-19)29(32)37-6)28(18)22-12-14-24(34-3)26(16-22)36-5/h7-16H,17H2,1-6H3
InChIKeyYWXNMVCMJIBJDL-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.39
Rot. Bonds9

About methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate

methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate (PubChem CID 17025303) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate
PubChem CID17025303
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Namemethyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H30N2O6/c1-18-27(21-11-13-23(33-2)25(15-21)35-4)30-31(17-19-7-9-20(10-8-19)29(32)37-6)28(18)22-12-14-24(34-3)26(16-22)36-5/h7-16H,17H2,1-6H3
InChIKeyYWXNMVCMJIBJDL-UHFFFAOYSA-N
XLogP5.39
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3,5-bis(3,4-dichlorophenyl)-4-methylpyrazol-1-yl]methyl]benzoate
CID 17025667
3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole
CID 19587323
3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole
CID 17025034
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
CID 19587205
methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
CID 10939029
3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole
CID 17025406
2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
CID 11003326
3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole
CID 17025686
methyl 4-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethoxy]benzoate
CID 55841019
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate (CID 17025303) is methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate?
The InChIKey is YWXNMVCMJIBJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-18-27(21-11-13-23(33-2)25(15-21)35-4)30-31(17-19-7-9-20(10-8-19)29(32)37-6)28(18)22-12-14-24(34-3)26(16-22)36-5/h7-16H,17H2,1-6H3.
What are the key properties of methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate?
methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate has a molecular weight of 502.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 17025303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).