5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine

C13H16BrFN4 — CID 66017406

IUPAC5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(Nc2ccc(Br)cc2F)c1N
InChIInChI=1S/C13H16BrFN4/c1-7(2)12-11(16)13(19(3)18-12)17-10-5-4-8(14)6-9(10)15/h4-7,17H,16H2,1-3H3
InChIKeySKZFJKFURSMROW-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.77
Rot. Bonds3

About 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine

5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine (PubChem CID 66017406) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
PubChem CID66017406
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(Nc2ccc(Br)cc2F)c1N
InChIInChI=1S/C13H16BrFN4/c1-7(2)12-11(16)13(19(3)18-12)17-10-5-4-8(14)6-9(10)15/h4-7,17H,16H2,1-3H3
InChIKeySKZFJKFURSMROW-UHFFFAOYSA-N
XLogP3.77
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine (CID 66017406) is 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine is CC(C)c1nn(C)c(Nc2ccc(Br)cc2F)c1N.
What is the InChIKey of 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is SKZFJKFURSMROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-7(2)12-11(16)13(19(3)18-12)17-10-5-4-8(14)6-9(10)15/h4-7,17H,16H2,1-3H3.
What are the key properties of 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 327.20 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromo-2-fluorophenyl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 66017406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).