dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate

C23H19N3O4 — CID 169389848

IUPACdimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(-n3cccc3)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H19N3O4/c1-29-22(27)19-20(16-9-8-12-18(15-16)25-13-6-7-14-25)24-26(21(19)23(28)30-2)17-10-4-3-5-11-17/h3-15H,1-2H3
InChIKeyGLIZHEPYWOBCQR-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.90
Rot. Bonds5

About dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate (PubChem CID 169389848) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
PubChem CID169389848
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Namedimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(-n3cccc3)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H19N3O4/c1-29-22(27)19-20(16-9-8-12-18(15-16)25-13-6-7-14-25)24-26(21(19)23(28)30-2)17-10-4-3-5-11-17/h3-15H,1-2H3
InChIKeyGLIZHEPYWOBCQR-UHFFFAOYSA-N
XLogP3.90
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-(5-methylfuran-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387600
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
CID 169387840
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387957
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388081
dimethyl 3-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389608
dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387834

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate (CID 169389848) is dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(-n3cccc3)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate?
The InChIKey is GLIZHEPYWOBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-22(27)19-20(16-9-8-12-18(15-16)25-13-6-7-14-25)24-26(21(19)23(28)30-2)17-10-4-3-5-11-17/h3-15H,1-2H3.
What are the key properties of dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).