5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C15H12BrN5O — CID 2872404

IUPAC5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#CC(=Cc1cccc(Br)c1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C15H12BrN5O/c16-12-3-1-2-10(7-12)6-11(8-17)14-13(9-18)15(19)21(20-14)4-5-22/h1-3,6-7,22H,4-5,19H2
InChIKeyFKRJGVOUYVVUBM-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.16
Rot. Bonds4

About 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 2872404) has the molecular formula C15H12BrN5O and a molecular weight of 358.20 g/mol. Its IUPAC name is 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID2872404
Molecular FormulaC15H12BrN5O
Molecular Weight358.20 g/mol
Exact Mass357.02
IUPAC Name5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#CC(=Cc1cccc(Br)c1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C15H12BrN5O/c16-12-3-1-2-10(7-12)6-11(8-17)14-13(9-18)15(19)21(20-14)4-5-22/h1-3,6-7,22H,4-5,19H2
InChIKeyFKRJGVOUYVVUBM-UHFFFAOYSA-N
XLogP2.16
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 2872404) is 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#CC(=Cc1cccc(Br)c1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is FKRJGVOUYVVUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O/c16-12-3-1-2-10(7-12)6-11(8-17)14-13(9-18)15(19)21(20-14)4-5-22/h1-3,6-7,22H,4-5,19H2.
What are the key properties of 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 358.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2872404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).