3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile

C11H8F2N4 — CID 81293628

IUPAC3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile
SMILESCn1ccc(Nc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C11H8F2N4/c1-17-3-2-10(16-17)15-11-8(12)4-7(6-14)5-9(11)13/h2-5H,1H3,(H,15,16)
InChIKeyODJAMCWGKYCHLY-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.31
Rot. Bonds2

About 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile

3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile (PubChem CID 81293628) has the molecular formula C11H8F2N4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile
PubChem CID81293628
Molecular FormulaC11H8F2N4
Molecular Weight234.21 g/mol
Exact Mass234.07
IUPAC Name3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile
SMILESCn1ccc(Nc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C11H8F2N4/c1-17-3-2-10(16-17)15-11-8(12)4-7(6-14)5-9(11)13/h2-5H,1H3,(H,15,16)
InChIKeyODJAMCWGKYCHLY-UHFFFAOYSA-N
XLogP2.31
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile (CID 81293628) is 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile is Cn1ccc(Nc2c(F)cc(C#N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile?
The InChIKey is ODJAMCWGKYCHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4/c1-17-3-2-10(16-17)15-11-8(12)4-7(6-14)5-9(11)13/h2-5H,1H3,(H,15,16).
What are the key properties of 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile?
3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile has a molecular weight of 234.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(1-methylpyrazol-3-yl)amino]benzonitrile is sourced from PubChem (CID 81293628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).