(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile

C17H18BrN3 — CID 169227331

IUPAC(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile
SMILESCn1ncc(Br)c1/C=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H18BrN3/c1-17(2,3)14-7-5-12(6-8-14)13(10-19)9-16-15(18)11-20-21(16)4/h5-9,11H,1-4H3/b13-9+
InChIKeyWFALHSSMTNXPCO-UKTHLTGXSA-N
MW344.26 g/mol
LogP4.54
Rot. Bonds2

About (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile

(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile (PubChem CID 169227331) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile
PubChem CID169227331
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile
SMILESCn1ncc(Br)c1/C=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H18BrN3/c1-17(2,3)14-7-5-12(6-8-14)13(10-19)9-16-15(18)11-20-21(16)4/h5-9,11H,1-4H3/b13-9+
InChIKeyWFALHSSMTNXPCO-UKTHLTGXSA-N
XLogP4.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile 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 (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile (CID 169227331) is (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile is Cn1ncc(Br)c1/C=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile?
The InChIKey is WFALHSSMTNXPCO-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-17(2,3)14-7-5-12(6-8-14)13(10-19)9-16-15(18)11-20-21(16)4/h5-9,11H,1-4H3/b13-9+.
What are the key properties of (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile?
(Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile has a molecular weight of 344.26 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-1-methylpyrazol-5-yl)-2-(4-tert-butylphenyl)prop-2-enenitrile is sourced from PubChem (CID 169227331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).