5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile

C13H12BrFN4 — CID 90075770

IUPAC5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1nc(-c2ccc(Br)cc2F)c(C#N)c1N
InChIInChI=1S/C13H12BrFN4/c1-7(2)19-13(17)10(6-16)12(18-19)9-4-3-8(14)5-11(9)15/h3-5,7H,17H2,1-2H3
InChIKeyUEUKFJSTKMTOHR-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.49
Rot. Bonds2

About 5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile

5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 90075770) has the molecular formula C13H12BrFN4 and a molecular weight of 323.17 g/mol. Its IUPAC name is 5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile
PubChem CID90075770
Molecular FormulaC13H12BrFN4
Molecular Weight323.17 g/mol
Exact Mass322.02
IUPAC Name5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1nc(-c2ccc(Br)cc2F)c(C#N)c1N
InChIInChI=1S/C13H12BrFN4/c1-7(2)19-13(17)10(6-16)12(18-19)9-4-3-8(14)5-11(9)15/h3-5,7H,17H2,1-2H3
InChIKeyUEUKFJSTKMTOHR-UHFFFAOYSA-N
XLogP3.49
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.49
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-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile (CID 90075770) is 5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile is CC(C)n1nc(-c2ccc(Br)cc2F)c(C#N)c1N.
What is the InChIKey of 5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is UEUKFJSTKMTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4/c1-7(2)19-13(17)10(6-16)12(18-19)9-4-3-8(14)5-11(9)15/h3-5,7H,17H2,1-2H3.
What are the key properties of 5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile?
5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 323.17 g/mol, XLogP of 3.49, 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-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 90075770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).