5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile

C18H15BrN4O2 — CID 16784685

IUPAC5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile
SMILESN#Cc1c(OCCOc2ccccc2)nn(-c2ccc(Br)cc2)c1N
InChIInChI=1S/C18H15BrN4O2/c19-13-6-8-14(9-7-13)23-17(21)16(12-20)18(22-23)25-11-10-24-15-4-2-1-3-5-15/h1-9H,10-11,21H2
InChIKeyAAMNMOHDHHUMSL-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.55
Rot. Bonds6

About 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile

5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile (PubChem CID 16784685) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile
PubChem CID16784685
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile
SMILESN#Cc1c(OCCOc2ccccc2)nn(-c2ccc(Br)cc2)c1N
InChIInChI=1S/C18H15BrN4O2/c19-13-6-8-14(9-7-13)23-17(21)16(12-20)18(22-23)25-11-10-24-15-4-2-1-3-5-15/h1-9H,10-11,21H2
InChIKeyAAMNMOHDHHUMSL-UHFFFAOYSA-N
XLogP3.55
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)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-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile (CID 16784685) is 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile is N#Cc1c(OCCOc2ccccc2)nn(-c2ccc(Br)cc2)c1N.
What is the InChIKey of 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile?
The InChIKey is AAMNMOHDHHUMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-13-6-8-14(9-7-13)23-17(21)16(12-20)18(22-23)25-11-10-24-15-4-2-1-3-5-15/h1-9H,10-11,21H2.
What are the key properties of 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile?
5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile has a molecular weight of 399.25 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromophenyl)-3-(2-phenoxyethoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 16784685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).