4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile

C16H18N4O — CID 133457205

IUPAC4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCc1c(C)nn(C)c1C
InChIInChI=1S/C16H18N4O/c1-10-15(11(2)20(4)19-10)9-18-16-7-13(8-17)5-6-14(16)12(3)21/h5-7,18H,9H2,1-4H3
InChIKeyZTNVGOBLGOSOIE-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.72
Rot. Bonds4

About 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile

4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 133457205) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID133457205
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCc1c(C)nn(C)c1C
InChIInChI=1S/C16H18N4O/c1-10-15(11(2)20(4)19-10)9-18-16-7-13(8-17)5-6-14(16)12(3)21/h5-7,18H,9H2,1-4H3
InChIKeyZTNVGOBLGOSOIE-UHFFFAOYSA-N
XLogP2.72
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
CID 115997344
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 60776965
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile
CID 133466059
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]benzonitrile
CID 133456656
4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile
CID 133456188
2-fluoro-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 43580157

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile (CID 133457205) is 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCc1c(C)nn(C)c1C.
What is the InChIKey of 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is ZTNVGOBLGOSOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10-15(11(2)20(4)19-10)9-18-16-7-13(8-17)5-6-14(16)12(3)21/h5-7,18H,9H2,1-4H3.
What are the key properties of 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 133457205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).