4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile

C16H16N4O — CID 103221819

IUPAC4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc(NCC3CC3)cc2=O)cc1
InChIInChI=1S/C16H16N4O/c17-8-12-1-5-14(6-2-12)11-20-16(21)7-15(10-19-20)18-9-13-3-4-13/h1-2,5-7,10,13,18H,3-4,9,11H2
InChIKeyKBWYWBJYYZHOIA-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.99
Rot. Bonds5

About 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile

4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile (PubChem CID 103221819) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
PubChem CID103221819
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ncc(NCC3CC3)cc2=O)cc1
InChIInChI=1S/C16H16N4O/c17-8-12-1-5-14(6-2-12)11-20-16(21)7-15(10-19-20)18-9-13-3-4-13/h1-2,5-7,10,13,18H,3-4,9,11H2
InChIKeyKBWYWBJYYZHOIA-UHFFFAOYSA-N
XLogP1.99
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclopropylmethylamino)-2-[(4-iodophenyl)methyl]pyridazin-3-one
CID 103221865
2-[(4-bromophenyl)methyl]-5-(cyclopropylmethylamino)pyridazin-3-one
CID 103221923
2-[(2-chlorophenyl)methyl]-5-(cyclopropylmethylamino)pyridazin-3-one
CID 103221743
4-[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylbutanenitrile
CID 103221934
5-(cyclopropylmethylamino)-2-(3-hydroxypropyl)pyridazin-3-one
CID 103221824
2-[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]acetamide
CID 103221823
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-(cyclopropylmethylamino)pyridazin-3-one
CID 103222013
N-cyclopropyl-2-[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]acetamide
CID 103221777
2-[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]-N-propan-2-ylacetamide
CID 103221884
3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
CID 103221255
5-(ethylamino)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 103218930
4-[(6-oxopyridazin-1-yl)methyl]benzonitrile
CID 62849779

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile (CID 103221819) is 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2ncc(NCC3CC3)cc2=O)cc1.
What is the InChIKey of 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The InChIKey is KBWYWBJYYZHOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-8-12-1-5-14(6-2-12)11-20-16(21)7-15(10-19-20)18-9-13-3-4-13/h1-2,5-7,10,13,18H,3-4,9,11H2.
What are the key properties of 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropylmethylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 103221819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).