4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile

C12H12N4O — CID 71601100

IUPAC4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile
SMILESCN(Cc1cc(=O)[nH][nH]1)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4O/c1-16(8-10-6-12(17)15-14-10)11-4-2-9(7-13)3-5-11/h2-6H,8H2,1H3,(H2,14,15,17)
InChIKeyKKXRUFKNCYYBMC-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.21
Rot. Bonds3

About 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile

4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile (PubChem CID 71601100) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile
PubChem CID71601100
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile
SMILESCN(Cc1cc(=O)[nH][nH]1)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4O/c1-16(8-10-6-12(17)15-14-10)11-4-2-9(7-13)3-5-11/h2-6H,8H2,1H3,(H2,14,15,17)
InChIKeyKKXRUFKNCYYBMC-UHFFFAOYSA-N
XLogP1.21
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile?
The IUPAC name of 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile (CID 71601100) is 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile is CN(Cc1cc(=O)[nH][nH]1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile?
The InChIKey is KKXRUFKNCYYBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16(8-10-6-12(17)15-14-10)11-4-2-9(7-13)3-5-11/h2-6H,8H2,1H3,(H2,14,15,17).
What are the key properties of 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile?
4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile has a molecular weight of 228.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 71601100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).