3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile

C13H14N4 — CID 2356882

IUPAC3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile
SMILESCc1cc(Nc2ccccc2)n(CCC#N)n1
InChIInChI=1S/C13H14N4/c1-11-10-13(17(16-11)9-5-8-14)15-12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,9H2,1H3
InChIKeyMHJFZJJXUXOKHM-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.85
Rot. Bonds4

About 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile

3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile (PubChem CID 2356882) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile
PubChem CID2356882
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile
SMILESCc1cc(Nc2ccccc2)n(CCC#N)n1
InChIInChI=1S/C13H14N4/c1-11-10-13(17(16-11)9-5-8-14)15-12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,9H2,1H3
InChIKeyMHJFZJJXUXOKHM-UHFFFAOYSA-N
XLogP2.85
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile (CID 2356882) is 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile is Cc1cc(Nc2ccccc2)n(CCC#N)n1.
What is the InChIKey of 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile?
The InChIKey is MHJFZJJXUXOKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-11-10-13(17(16-11)9-5-8-14)15-12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,9H2,1H3.
What are the key properties of 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile?
3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile has a molecular weight of 226.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-anilino-3-methylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 2356882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).