5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile

C15H14BrFN4O — CID 90075618

IUPAC5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N
InChIInChI=1S/C15H14BrFN4O/c16-9-1-2-11(13(17)7-9)14-12(8-18)15(19)21(20-14)10-3-5-22-6-4-10/h1-2,7,10H,3-6,19H2
InChIKeyXZGSRZBPBSGCMT-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.26
Rot. Bonds2

About 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile (PubChem CID 90075618) has the molecular formula C15H14BrFN4O and a molecular weight of 365.21 g/mol. Its IUPAC name is 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
PubChem CID90075618
Molecular FormulaC15H14BrFN4O
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N
InChIInChI=1S/C15H14BrFN4O/c16-9-1-2-11(13(17)7-9)14-12(8-18)15(19)21(20-14)10-3-5-22-6-4-10/h1-2,7,10H,3-6,19H2
InChIKeyXZGSRZBPBSGCMT-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile (CID 90075618) is 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N.
What is the InChIKey of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile?
The InChIKey is XZGSRZBPBSGCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O/c16-9-1-2-11(13(17)7-9)14-12(8-18)15(19)21(20-14)10-3-5-22-6-4-10/h1-2,7,10H,3-6,19H2.
What are the key properties of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-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-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 90075618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).