5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile

C20H12Cl2N4O — CID 89035854

IUPAC5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile
SMILESN#CCCc1ccc(-c2c(C#N)c(C=O)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H12Cl2N4O/c21-15-7-8-19(17(22)10-15)26-20(16(11-24)18(12-27)25-26)14-5-3-13(4-6-14)2-1-9-23/h3-8,10,12H,1-2H2
InChIKeyXASHUBOWCGSAKT-UHFFFAOYSA-N
MW395.25 g/mol
LogP4.99
Rot. Bonds5

About 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile

5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile (PubChem CID 89035854) has the molecular formula C20H12Cl2N4O and a molecular weight of 395.25 g/mol. Its IUPAC name is 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile
PubChem CID89035854
Molecular FormulaC20H12Cl2N4O
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Name5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile
SMILESN#CCCc1ccc(-c2c(C#N)c(C=O)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H12Cl2N4O/c21-15-7-8-19(17(22)10-15)26-20(16(11-24)18(12-27)25-26)14-5-3-13(4-6-14)2-1-9-23/h3-8,10,12H,1-2H2
InChIKeyXASHUBOWCGSAKT-UHFFFAOYSA-N
XLogP4.99
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile?
The IUPAC name of 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile (CID 89035854) is 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile is N#CCCc1ccc(-c2c(C#N)c(C=O)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile?
The InChIKey is XASHUBOWCGSAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O/c21-15-7-8-19(17(22)10-15)26-20(16(11-24)18(12-27)25-26)14-5-3-13(4-6-14)2-1-9-23/h3-8,10,12H,1-2H2.
What are the key properties of 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile?
5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile has a molecular weight of 395.25 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyanoethyl)phenyl]-1-(2,4-dichlorophenyl)-3-formylpyrazole-4-carbonitrile is sourced from PubChem (CID 89035854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).