5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile

C12H10BrFN4 — CID 65435761

IUPAC5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Nc2ccc(Br)c(F)c2)c1C#N
InChIInChI=1S/C12H10BrFN4/c1-7-9(6-15)12(18(2)17-7)16-8-3-4-10(13)11(14)5-8/h3-5,16H,1-2H3
InChIKeyLFWAJHBPRDWSDH-UHFFFAOYSA-N
MW309.14 g/mol
LogP3.25
Rot. Bonds2

About 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile

5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 65435761) has the molecular formula C12H10BrFN4 and a molecular weight of 309.14 g/mol. Its IUPAC name is 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID65435761
Molecular FormulaC12H10BrFN4
Molecular Weight309.14 g/mol
Exact Mass308.01
IUPAC Name5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Nc2ccc(Br)c(F)c2)c1C#N
InChIInChI=1S/C12H10BrFN4/c1-7-9(6-15)12(18(2)17-7)16-8-3-4-10(13)11(14)5-8/h3-5,16H,1-2H3
InChIKeyLFWAJHBPRDWSDH-UHFFFAOYSA-N
XLogP3.25
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile (CID 65435761) is 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Nc2ccc(Br)c(F)c2)c1C#N.
What is the InChIKey of 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is LFWAJHBPRDWSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4/c1-7-9(6-15)12(18(2)17-7)16-8-3-4-10(13)11(14)5-8/h3-5,16H,1-2H3.
What are the key properties of 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 309.14 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 65435761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).