5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile

C14H12BrFN4O — CID 129247919

IUPAC5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)c(F)c2)nn(C2CCOC2)c1N
InChIInChI=1S/C14H12BrFN4O/c15-11-2-1-8(5-12(11)16)13-10(6-17)14(18)20(19-13)9-3-4-21-7-9/h1-2,5,9H,3-4,7,18H2
InChIKeyLKJCBBCIFLHEFC-UHFFFAOYSA-N
MW351.18 g/mol
LogP2.87
Rot. Bonds2

About 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile (PubChem CID 129247919) has the molecular formula C14H12BrFN4O and a molecular weight of 351.18 g/mol. Its IUPAC name is 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
PubChem CID129247919
Molecular FormulaC14H12BrFN4O
Molecular Weight351.18 g/mol
Exact Mass350.02
IUPAC Name5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)c(F)c2)nn(C2CCOC2)c1N
InChIInChI=1S/C14H12BrFN4O/c15-11-2-1-8(5-12(11)16)13-10(6-17)14(18)20(19-13)9-3-4-21-7-9/h1-2,5,9H,3-4,7,18H2
InChIKeyLKJCBBCIFLHEFC-UHFFFAOYSA-N
XLogP2.87
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)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-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile (CID 129247919) is 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)c(F)c2)nn(C2CCOC2)c1N.
What is the InChIKey of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile?
The InChIKey is LKJCBBCIFLHEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O/c15-11-2-1-8(5-12(11)16)13-10(6-17)14(18)20(19-13)9-3-4-21-7-9/h1-2,5,9H,3-4,7,18H2.
What are the key properties of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile has a molecular weight of 351.18 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129247919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).