4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile

C14H10BrN3O — CID 68638789

IUPAC4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile
SMILESC=C(C(C)=O)c1c(Br)cnn1-c1ccc(C#N)cc1
InChIInChI=1S/C14H10BrN3O/c1-9(10(2)19)14-13(15)8-17-18(14)12-5-3-11(7-16)4-6-12/h3-6,8H,1H2,2H3
InChIKeyFDVCHUAVTSHVBR-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.11
Rot. Bonds3

About 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile

4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile (PubChem CID 68638789) has the molecular formula C14H10BrN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile
PubChem CID68638789
Molecular FormulaC14H10BrN3O
Molecular Weight316.16 g/mol
Exact Mass315.00
IUPAC Name4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile
SMILESC=C(C(C)=O)c1c(Br)cnn1-c1ccc(C#N)cc1
InChIInChI=1S/C14H10BrN3O/c1-9(10(2)19)14-13(15)8-17-18(14)12-5-3-11(7-16)4-6-12/h3-6,8H,1H2,2H3
InChIKeyFDVCHUAVTSHVBR-UHFFFAOYSA-N
XLogP3.11
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile 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 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile (CID 68638789) is 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile is C=C(C(C)=O)c1c(Br)cnn1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile?
The InChIKey is FDVCHUAVTSHVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O/c1-9(10(2)19)14-13(15)8-17-18(14)12-5-3-11(7-16)4-6-12/h3-6,8H,1H2,2H3.
What are the key properties of 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile?
4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 316.16 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 68638789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).