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

C21H21FN2O7 — CID 46886498

IUPACmethyl 3-(3-fluoro-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)c(F)c1
InChIInChI=1S/C21H21FN2O7/c1-27-14-7-6-11(8-13(14)22)18-17(20(25)23-24(18)21(26)31-5)12-9-15(28-2)19(30-4)16(10-12)29-3/h6-10H,1-5H3,(H,23,25)
InChIKeyDLDVIZGGNOVYBM-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.30
Rot. Bonds6

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

methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate (PubChem CID 46886498) has the molecular formula C21H21FN2O7 and a molecular weight of 432.40 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate
PubChem CID46886498
Molecular FormulaC21H21FN2O7
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Namemethyl 3-(3-fluoro-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)c(F)c1
InChIInChI=1S/C21H21FN2O7/c1-27-14-7-6-11(8-13(14)22)18-17(20(25)23-24(18)21(26)31-5)12-9-15(28-2)19(30-4)16(10-12)29-3/h6-10H,1-5H3,(H,23,25)
InChIKeyDLDVIZGGNOVYBM-UHFFFAOYSA-N
XLogP3.30
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The IUPAC name of methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate (CID 46886498) is methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate.
What is the SMILES notation for methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The canonical SMILES for methyl 3-(3-fluoro-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)c(F)c1.
What is the InChIKey of methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
The InChIKey is DLDVIZGGNOVYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O7/c1-27-14-7-6-11(8-13(14)22)18-17(20(25)23-24(18)21(26)31-5)12-9-15(28-2)19(30-4)16(10-12)29-3/h6-10H,1-5H3,(H,23,25).
What are the key properties of methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate?
methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate has a molecular weight of 432.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-4-methoxyphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 46886498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).