(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile

C15H16N4O — CID 5364915

IUPAC(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile
SMILESC/C(=C\C#N)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H16N4O/c1-11(9-10-16)17-14-12(2)18(3)19(15(14)20)13-7-5-4-6-8-13/h4-9,17H,1-3H3/b11-9+
InChIKeyQFMOGESHHMNBSZ-PKNBQFBNSA-N
MW268.32 g/mol
LogP2.32
Rot. Bonds3

About (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile

(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile (PubChem CID 5364915) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile
PubChem CID5364915
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile
SMILESC/C(=C\C#N)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H16N4O/c1-11(9-10-16)17-14-12(2)18(3)19(15(14)20)13-7-5-4-6-8-13/h4-9,17H,1-3H3/b11-9+
InChIKeyQFMOGESHHMNBSZ-PKNBQFBNSA-N
XLogP2.32
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile?
The IUPAC name of (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile (CID 5364915) is (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile.
What is the SMILES notation for (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile?
The canonical SMILES for (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile is C/C(=C\C#N)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile?
The InChIKey is QFMOGESHHMNBSZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11(9-10-16)17-14-12(2)18(3)19(15(14)20)13-7-5-4-6-8-13/h4-9,17H,1-3H3/b11-9+.
What are the key properties of (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile?
(E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile has a molecular weight of 268.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]but-2-enenitrile is sourced from PubChem (CID 5364915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).