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

C15H14BrFN4O — CID 129247898

IUPAC5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)c(F)c2)nn(C2CCCOC2)c1N
InChIInChI=1S/C15H14BrFN4O/c16-12-4-3-9(6-13(12)17)14-11(7-18)15(19)21(20-14)10-2-1-5-22-8-10/h3-4,6,10H,1-2,5,8,19H2
InChIKeyQILRNMKHDQMATM-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.26
Rot. Bonds2

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

5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile (PubChem CID 129247898) has the molecular formula C15H14BrFN4O and a molecular weight of 365.21 g/mol. Its IUPAC name is 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile
PubChem CID129247898
Molecular FormulaC15H14BrFN4O
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)c(F)c2)nn(C2CCCOC2)c1N
InChIInChI=1S/C15H14BrFN4O/c16-12-4-3-9(6-13(12)17)14-11(7-18)15(19)21(20-14)10-2-1-5-22-8-10/h3-4,6,10H,1-2,5,8,19H2
InChIKeyQILRNMKHDQMATM-UHFFFAOYSA-N
XLogP3.26
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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5-Amino-3-[(1Z)-2-(3-bromophenyl)-1-cyanoeth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
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5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
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3-(4-Bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 123531099
5-Amino-3-(4-bromo-2-fluorophenyl)-1-piperidin-4-ylpyrazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile (CID 129247898) is 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)c(F)c2)nn(C2CCCOC2)c1N.
What is the InChIKey of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile?
The InChIKey is QILRNMKHDQMATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O/c16-12-4-3-9(6-13(12)17)14-11(7-18)15(19)21(20-14)10-2-1-5-22-8-10/h3-4,6,10H,1-2,5,8,19H2.
What are the key properties of 5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-3-yl)pyrazole-4-carbonitrile has a molecular weight of 365.21 g/mol, XLogP of 3.26, 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-(oxan-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129247898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).