methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate

C19H15N3O2 — CID 135064086

IUPACmethyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)nn(-c2ccccc2)c1C
InChIInChI=1S/C19H15N3O2/c1-13-17(19(23)24-2)18(15-10-8-14(12-20)9-11-15)21-22(13)16-6-4-3-5-7-16/h3-11H,1-2H3
InChIKeyGJYLVHWBFGAMMD-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.51
Rot. Bonds3

About methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate

methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 135064086) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID135064086
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Namemethyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)nn(-c2ccccc2)c1C
InChIInChI=1S/C19H15N3O2/c1-13-17(19(23)24-2)18(15-10-8-14(12-20)9-11-15)21-22(13)16-6-4-3-5-7-16/h3-11H,1-2H3
InChIKeyGJYLVHWBFGAMMD-UHFFFAOYSA-N
XLogP3.51
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
methyl 1-(4-fluorophenyl)-5-methyl-3-phenylpyrazole-4-carboxylate
CID 50901872
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387547
N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473549
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
3-(4-cyanophenyl)-1-(4-methoxyphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3849112
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389234
5-methyl-1,3-diphenylpyrazole-4-carboxylate
CID 4739263
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzonitrile
CID 102168714

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate (CID 135064086) is methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate is COC(=O)c1c(-c2ccc(C#N)cc2)nn(-c2ccccc2)c1C.
What is the InChIKey of methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is GJYLVHWBFGAMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-13-17(19(23)24-2)18(15-10-8-14(12-20)9-11-15)21-22(13)16-6-4-3-5-7-16/h3-11H,1-2H3.
What are the key properties of methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate?
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135064086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).