5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile

C13H10BrF3N4 — CID 129248048

IUPAC5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(n1nc(-c2ccc(Br)cc2)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C13H10BrF3N4/c1-7(13(15,16)17)21-12(19)10(6-18)11(20-21)8-2-4-9(14)5-3-8/h2-5,7H,19H2,1H3
InChIKeyORDATERQJOMWAB-UHFFFAOYSA-N
MW359.15 g/mol
LogP3.89
Rot. Bonds2

About 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (PubChem CID 129248048) has the molecular formula C13H10BrF3N4 and a molecular weight of 359.15 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
PubChem CID129248048
Molecular FormulaC13H10BrF3N4
Molecular Weight359.15 g/mol
Exact Mass358.00
IUPAC Name5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(n1nc(-c2ccc(Br)cc2)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C13H10BrF3N4/c1-7(13(15,16)17)21-12(19)10(6-18)11(20-21)8-2-4-9(14)5-3-8/h2-5,7H,19H2,1H3
InChIKeyORDATERQJOMWAB-UHFFFAOYSA-N
XLogP3.89
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.15
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (CID 129248048) is 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is CC(n1nc(-c2ccc(Br)cc2)c(C#N)c1N)C(F)(F)F.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The InChIKey is ORDATERQJOMWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N4/c1-7(13(15,16)17)21-12(19)10(6-18)11(20-21)8-2-4-9(14)5-3-8/h2-5,7H,19H2,1H3.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile has a molecular weight of 359.15 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129248048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).