4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile

C15H20N4O — CID 133457099

IUPAC4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2C(C)NNC2C)c1
InChIInChI=1S/C15H20N4O/c1-9-14(10(2)19-18-9)8-17-15-6-12(11(3)20)4-5-13(15)7-16/h4-6,9-10,14,17-19H,8H2,1-3H3
InChIKeyURNGLPPTOUKUKZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.67
Rot. Bonds4

About 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile

4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile (PubChem CID 133457099) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
PubChem CID133457099
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2C(C)NNC2C)c1
InChIInChI=1S/C15H20N4O/c1-9-14(10(2)19-18-9)8-17-15-6-12(11(3)20)4-5-13(15)7-16/h4-6,9-10,14,17-19H,8H2,1-3H3
InChIKeyURNGLPPTOUKUKZ-UHFFFAOYSA-N
XLogP1.67
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile (CID 133457099) is 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC2C(C)NNC2C)c1.
What is the InChIKey of 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile?
The InChIKey is URNGLPPTOUKUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-9-14(10(2)19-18-9)8-17-15-6-12(11(3)20)4-5-13(15)7-16/h4-6,9-10,14,17-19H,8H2,1-3H3.
What are the key properties of 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile?
4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 133457099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).