methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate

C21H22N2O7 — CID 46886499

IUPACmethyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
SMILESCOC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H22N2O7/c1-26-14-8-6-12(7-9-14)18-17(20(24)22-23(18)21(25)30-5)13-10-15(27-2)19(29-4)16(11-13)28-3/h6-11H,1-5H3,(H,22,24)
InChIKeyWIOCNKLUJJNOKD-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.16
Rot. Bonds6

About methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate

methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate (PubChem CID 46886499) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
PubChem CID46886499
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Namemethyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
SMILESCOC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)cc1
InChIInChI=1S/C21H22N2O7/c1-26-14-8-6-12(7-9-14)18-17(20(24)22-23(18)21(25)30-5)13-10-15(27-2)19(29-4)16(11-13)28-3/h6-11H,1-5H3,(H,22,24)
InChIKeyWIOCNKLUJJNOKD-UHFFFAOYSA-N
XLogP3.16
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate (CID 46886499) is methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate is COC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The InChIKey is WIOCNKLUJJNOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-26-14-8-6-12(7-9-14)18-17(20(24)22-23(18)21(25)30-5)13-10-15(27-2)19(29-4)16(11-13)28-3/h6-11H,1-5H3,(H,22,24).
What are the key properties of methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 46886499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).