4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile

C17H17N5O — CID 56778506

IUPAC4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)cc1
InChIInChI=1S/C17H17N5O/c18-12-13-3-5-14(6-4-13)17(23)22-10-7-15(8-11-22)20-16-2-1-9-19-21-16/h1-6,9,15H,7-8,10-11H2,(H,20,21)
InChIKeyNTGGDOJZBKJFEV-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.06
Rot. Bonds3

About 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile

4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile (PubChem CID 56778506) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile
PubChem CID56778506
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)cc1
InChIInChI=1S/C17H17N5O/c18-12-13-3-5-14(6-4-13)17(23)22-10-7-15(8-11-22)20-16-2-1-9-19-21-16/h1-6,9,15H,7-8,10-11H2,(H,20,21)
InChIKeyNTGGDOJZBKJFEV-UHFFFAOYSA-N
XLogP2.06
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-imidazol-1-ylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 167941167
(6-methoxy-3-pyridinyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 71878647
(2R)-2-amino-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 120872870
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 56778514
piperidin-3-yl-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 119879720
[4-(pyridazin-3-ylamino)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119879739
(2S)-2-pyrazol-1-yl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 95601742
(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 136536011
3-amino-2-methyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120503792
2-amino-2-phenyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 122084290
2-[(2S)-oxolan-2-yl]-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 95350486
(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 95331691

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile (CID 56778506) is 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)cc1.
What is the InChIKey of 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile?
The InChIKey is NTGGDOJZBKJFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-12-13-3-5-14(6-4-13)17(23)22-10-7-15(8-11-22)20-16-2-1-9-19-21-16/h1-6,9,15H,7-8,10-11H2,(H,20,21).
What are the key properties of 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile?
4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 56778506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).