(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone

C17H19ClN4O — CID 136536011

IUPAC(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O/c1-12-4-5-14(15(18)11-12)17(23)22-9-6-13(7-10-22)20-16-3-2-8-19-21-16/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,20,21)
InChIKeyQFYKLQNACXJNLJ-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.16
Rot. Bonds3

About (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone

(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone (PubChem CID 136536011) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
PubChem CID136536011
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O/c1-12-4-5-14(15(18)11-12)17(23)22-9-6-13(7-10-22)20-16-3-2-8-19-21-16/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,20,21)
InChIKeyQFYKLQNACXJNLJ-UHFFFAOYSA-N
XLogP3.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 56778514
(2R)-2-amino-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 120872870
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile
CID 56778506
(2S)-2-(2,5-dimethylpyrrol-1-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 95331691
(6-methoxy-3-pyridinyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone
CID 71878647
3-amino-2-methyl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120503792
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
[4-(2-chloroethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863992
(2S)-2-pyrazol-1-yl-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]propan-1-one
CID 95601742
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 95313391

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone (CID 136536011) is (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone?
The InChIKey is QFYKLQNACXJNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-12-4-5-14(15(18)11-12)17(23)22-9-6-13(7-10-22)20-16-3-2-8-19-21-16/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone?
(2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone has a molecular weight of 330.82 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 136536011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).