5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile

C11H9FN4 — CID 97036063

IUPAC5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N)cc1F
InChIInChI=1S/C11H9FN4/c1-7-2-3-9(4-10(7)12)16-11(14)8(5-13)6-15-16/h2-4,6H,14H2,1H3
InChIKeyYBLIJFSHGYITMA-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.77
Rot. Bonds1

About 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile

5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile (PubChem CID 97036063) has the molecular formula C11H9FN4 and a molecular weight of 216.22 g/mol. Its IUPAC name is 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile
PubChem CID97036063
Molecular FormulaC11H9FN4
Molecular Weight216.22 g/mol
Exact Mass216.08
IUPAC Name5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N)cc1F
InChIInChI=1S/C11H9FN4/c1-7-2-3-9(4-10(7)12)16-11(14)8(5-13)6-15-16/h2-4,6H,14H2,1H3
InChIKeyYBLIJFSHGYITMA-UHFFFAOYSA-N
XLogP1.77
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile (CID 97036063) is 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile is Cc1ccc(-n2ncc(C#N)c2N)cc1F.
What is the InChIKey of 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile?
The InChIKey is YBLIJFSHGYITMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4/c1-7-2-3-9(4-10(7)12)16-11(14)8(5-13)6-15-16/h2-4,6H,14H2,1H3.
What are the key properties of 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile?
5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile has a molecular weight of 216.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 97036063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).