4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one

C16H22ClN3O2 — CID 168963556

IUPAC4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1=CCCCC1
InChIInChI=1S/C16H22ClN3O2/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13/h6,10,12,18H,1-5,7-9,11H2
InChIKeyGHYOFCABGPOABF-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.15
Rot. Bonds4

About 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168963556) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168963556
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1=CCCCC1
InChIInChI=1S/C16H22ClN3O2/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13/h6,10,12,18H,1-5,7-9,11H2
InChIKeyGHYOFCABGPOABF-UHFFFAOYSA-N
XLogP3.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168962902
4-chloro-2-isoquinolin-6-yl-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964067
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane
CID 168964040
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964123
4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 114434456
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
CID 168963060

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168963556) is 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one is O=c1c(Cl)c(NCC2CCCOC2)cnn1C1=CCCCC1.
What is the InChIKey of 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is GHYOFCABGPOABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13/h6,10,12,18H,1-5,7-9,11H2.
What are the key properties of 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 323.82 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168963556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).