5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C18H18BrN5O2 — CID 5287098

IUPAC5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCC(C)Oc1ccc(Br)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C18H18BrN5O2/c1-11(2)26-16-4-3-14(19)8-12(16)7-13(9-20)17-15(10-21)18(22)24(23-17)5-6-25/h3-4,7-8,11,25H,5-6,22H2,1-2H3/b13-7+
InChIKeyDQQRFEXHNJOQGX-NTUHNPAUSA-N
MW416.28 g/mol
LogP2.94
Rot. Bonds6

About 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5287098) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5287098
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCC(C)Oc1ccc(Br)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C18H18BrN5O2/c1-11(2)26-16-4-3-14(19)8-12(16)7-13(9-20)17-15(10-21)18(22)24(23-17)5-6-25/h3-4,7-8,11,25H,5-6,22H2,1-2H3/b13-7+
InChIKeyDQQRFEXHNJOQGX-NTUHNPAUSA-N
XLogP2.94
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-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-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5287098) is 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CC(C)Oc1ccc(Br)cc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is DQQRFEXHNJOQGX-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-11(2)26-16-4-3-14(19)8-12(16)7-13(9-20)17-15(10-21)18(22)24(23-17)5-6-25/h3-4,7-8,11,25H,5-6,22H2,1-2H3/b13-7+.
What are the key properties of 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 416.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-(5-bromo-2-propan-2-yloxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5287098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).