phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate

C21H19N3O2 — CID 2969492

IUPACphenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(CCC#N)cc2C(=O)Oc2ccccc2)cc1C
InChIInChI=1S/C21H19N3O2/c1-15-9-10-17(13-16(15)2)20-19(14-24(23-20)12-6-11-22)21(25)26-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,12H2,1-2H3
InChIKeyPHXIROMENJZVLW-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.30
Rot. Bonds5

About phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate

phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate (PubChem CID 2969492) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate
PubChem CID2969492
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namephenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate
SMILESCc1ccc(-c2nn(CCC#N)cc2C(=O)Oc2ccccc2)cc1C
InChIInChI=1S/C21H19N3O2/c1-15-9-10-17(13-16(15)2)20-19(14-24(23-20)12-6-11-22)21(25)26-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,12H2,1-2H3
InChIKeyPHXIROMENJZVLW-UHFFFAOYSA-N
XLogP4.30
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate?
The IUPAC name of phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate (CID 2969492) is phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate is Cc1ccc(-c2nn(CCC#N)cc2C(=O)Oc2ccccc2)cc1C.
What is the InChIKey of phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate?
The InChIKey is PHXIROMENJZVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-15-9-10-17(13-16(15)2)20-19(14-24(23-20)12-6-11-22)21(25)26-18-7-4-3-5-8-18/h3-5,7-10,13-14H,6,12H2,1-2H3.
What are the key properties of phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate?
phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-(2-cyanoethyl)-3-(3,4-dimethylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2969492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).