5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile

C14H11BrF2N4O — CID 129247899

IUPAC5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2COCC2(F)F)c1N
InChIInChI=1S/C14H11BrF2N4O/c15-9-3-1-8(2-4-9)12-10(5-18)13(19)21(20-12)11-6-22-7-14(11,16)17/h1-4,11H,6-7,19H2
InChIKeyKLNCMYZUMQBAEM-UHFFFAOYSA-N
MW369.17 g/mol
LogP2.97
Rot. Bonds2

About 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile (PubChem CID 129247899) has the molecular formula C14H11BrF2N4O and a molecular weight of 369.17 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile
PubChem CID129247899
Molecular FormulaC14H11BrF2N4O
Molecular Weight369.17 g/mol
Exact Mass368.01
IUPAC Name5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2COCC2(F)F)c1N
InChIInChI=1S/C14H11BrF2N4O/c15-9-3-1-8(2-4-9)12-10(5-18)13(19)21(20-12)11-6-22-7-14(11,16)17/h1-4,11H,6-7,19H2
InChIKeyKLNCMYZUMQBAEM-UHFFFAOYSA-N
XLogP2.97
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile (CID 129247899) is 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)nn(C2COCC2(F)F)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile?
The InChIKey is KLNCMYZUMQBAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N4O/c15-9-3-1-8(2-4-9)12-10(5-18)13(19)21(20-12)11-6-22-7-14(11,16)17/h1-4,11H,6-7,19H2.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile has a molecular weight of 369.17 g/mol, XLogP of 2.97, 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-bromophenyl)-1-(4,4-difluorooxolan-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129247899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).