dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H22N4O4 — CID 169389589

IUPACdimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(N(C)c3ccc(C#N)cc3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H22N4O4/c1-30(20-13-9-18(17-28)10-14-20)21-15-11-19(12-16-21)24-23(26(32)34-2)25(27(33)35-3)31(29-24)22-7-5-4-6-8-22/h4-16H,1-3H3
InChIKeyKXPALWAMAZSYIY-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.75
Rot. Bonds6

About dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389589) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389589
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Namedimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(N(C)c3ccc(C#N)cc3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H22N4O4/c1-30(20-13-9-18(17-28)10-14-20)21-15-11-19(12-16-21)24-23(26(32)34-2)25(27(33)35-3)31(29-24)22-7-5-4-6-8-22/h4-16H,1-3H3
InChIKeyKXPALWAMAZSYIY-UHFFFAOYSA-N
XLogP4.75
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-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-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
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-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387547
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-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
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-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389589) is dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(N(C)c3ccc(C#N)cc3)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KXPALWAMAZSYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-30(20-13-9-18(17-28)10-14-20)21-15-11-19(12-16-21)24-23(26(32)34-2)25(27(33)35-3)31(29-24)22-7-5-4-6-8-22/h4-16H,1-3H3.
What are the key properties of dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 466.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).