4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

C20H24ClN3O4 — CID 168963217

IUPAC4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(OC2CC(O)C2)cc1
InChIInChI=1S/C20H24ClN3O4/c21-19-18(22-10-13-2-1-7-27-12-13)11-23-24(20(19)26)14-3-5-16(6-4-14)28-17-8-15(25)9-17/h3-6,11,13,15,17,22,25H,1-2,7-10,12H2/t13-,15?,17?/m0/s1
InChIKeySYACHVBBONRHGV-KTAKPFMOSA-N
MW405.88 g/mol
LogP2.63
Rot. Bonds6

About 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963217) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963217
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(OC2CC(O)C2)cc1
InChIInChI=1S/C20H24ClN3O4/c21-19-18(22-10-13-2-1-7-27-12-13)11-23-24(20(19)26)14-3-5-16(6-4-14)28-17-8-15(25)9-17/h3-6,11,13,15,17,22,25H,1-2,7-10,12H2/t13-,15?,17?/m0/s1
InChIKeySYACHVBBONRHGV-KTAKPFMOSA-N
XLogP2.63
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-(4-cyclobutyloxyphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one;iodo(methylsulfanyl)borinic acid
CID 168964622
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
CID 175905576
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;hydrochloride
CID 168963123
4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
CID 168963683
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]phenoxy]-N,N-dimethylpiperidine-1-carboxamide
CID 168963632
2-[4-(1-benzoylpiperidin-4-yl)oxyphenyl]-4-chloro-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963296
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
[4-[4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methylanilino]phenyl] acetate
CID 168963431
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-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963217) is 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NC[C@@H]2CCCOC2)cnn1-c1ccc(OC2CC(O)C2)cc1.
What is the InChIKey of 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is SYACHVBBONRHGV-KTAKPFMOSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c21-19-18(22-10-13-2-1-7-27-12-13)11-23-24(20(19)26)14-3-5-16(6-4-14)28-17-8-15(25)9-17/h3-6,11,13,15,17,22,25H,1-2,7-10,12H2/t13-,15?,17?/m0/s1.
What are the key properties of 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 405.88 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).