dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate

C21H17N3O4 — CID 135064497

IUPACdimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)nn(-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C21H17N3O4/c1-13-4-10-16(11-5-13)24-19(21(26)28-3)17(20(25)27-2)18(23-24)15-8-6-14(12-22)7-9-15/h4-11H,1-3H3
InChIKeyJCUDTOXSEZSKPB-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.29
Rot. Bonds4

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

dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate (PubChem CID 135064497) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
PubChem CID135064497
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Namedimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)nn(-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C21H17N3O4/c1-13-4-10-16(11-5-13)24-19(21(26)28-3)17(20(25)27-2)18(23-24)15-8-6-14(12-22)7-9-15/h4-11H,1-3H3
InChIKeyJCUDTOXSEZSKPB-UHFFFAOYSA-N
XLogP3.29
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387547
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389234
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[3-(2-cyanophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388401
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate (CID 135064497) is dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(C#N)cc2)nn(-c2ccc(C)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate?
The InChIKey is JCUDTOXSEZSKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-13-4-10-16(11-5-13)24-19(21(26)28-3)17(20(25)27-2)18(23-24)15-8-6-14(12-22)7-9-15/h4-11H,1-3H3.
What are the key properties of dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate?
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 135064497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).