dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C20H15N3O4 — CID 169387271

IUPACdimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(C#N)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15N3O4/c1-26-19(24)16-17(14-8-6-7-13(11-14)12-21)22-23(18(16)20(25)27-2)15-9-4-3-5-10-15/h3-11H,1-2H3
InChIKeyCRILPLWWBPISNM-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.98
Rot. Bonds4

About dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387271) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387271
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Namedimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(C#N)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15N3O4/c1-26-19(24)16-17(14-8-6-7-13(11-14)12-21)22-23(18(16)20(25)27-2)15-9-4-3-5-10-15/h3-11H,1-2H3
InChIKeyCRILPLWWBPISNM-UHFFFAOYSA-N
XLogP2.98
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387547
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
dimethyl 3-[3-(5-methylfuran-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387600
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
CID 169387840
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
dimethyl 3-[3-[[di(propan-2-yl)amino]methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387957
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169387271) is dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(C#N)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is CRILPLWWBPISNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-26-19(24)16-17(14-8-6-7-13(11-14)12-21)22-23(18(16)20(25)27-2)15-9-4-3-5-10-15/h3-11H,1-2H3.
What are the key properties of dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 361.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).