dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C21H19FN2O5 — CID 169388543

IUPACdimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(F)c1
InChIInChI=1S/C21H19FN2O5/c1-4-29-14-10-11-15(16(22)12-14)18-17(20(25)27-2)19(21(26)28-3)24(23-18)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3
InChIKeyNYFDONOGLHAMML-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.65
Rot. Bonds6

About dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388543) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388543
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Namedimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(F)c1
InChIInChI=1S/C21H19FN2O5/c1-4-29-14-10-11-15(16(22)12-14)18-17(20(25)27-2)19(21(26)28-3)24(23-18)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3
InChIKeyNYFDONOGLHAMML-UHFFFAOYSA-N
XLogP3.65
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388919
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390088
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 3-(3-bromo-4-fluoro-2-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390167
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388543) is dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(F)c1.
What is the InChIKey of dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is NYFDONOGLHAMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-4-29-14-10-11-15(16(22)12-14)18-17(20(25)27-2)19(21(26)28-3)24(23-18)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3.
What are the key properties of dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).