4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile

C18H13ClN4O2 — CID 168963409

IUPAC4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile
SMILESCNc1cnn(-c2ccc(Oc3ccc(C#N)cc3)cc2)c(=O)c1Cl
InChIInChI=1S/C18H13ClN4O2/c1-21-16-11-22-23(18(24)17(16)19)13-4-8-15(9-5-13)25-14-6-2-12(10-20)3-7-14/h2-9,11,21H,1H3
InChIKeyHSNCHOBDQFAPRW-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.59
Rot. Bonds4

About 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile

4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile (PubChem CID 168963409) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile
PubChem CID168963409
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile
SMILESCNc1cnn(-c2ccc(Oc3ccc(C#N)cc3)cc2)c(=O)c1Cl
InChIInChI=1S/C18H13ClN4O2/c1-21-16-11-22-23(18(24)17(16)19)13-4-8-15(9-5-13)25-14-6-2-12(10-20)3-7-14/h2-9,11,21H,1H3
InChIKeyHSNCHOBDQFAPRW-UHFFFAOYSA-N
XLogP3.59
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-[4-(3,5-difluoro-N-methylanilino)phenyl]-5-(methylamino)pyridazin-3-one
CID 168964318
4-chloro-5-(2-methylhydrazinyl)-2-phenylpyridazin-3-one
CID 24998005
4-chloro-2-(4-cyclohexylphenyl)-5-(methylamino)pyridazin-3-one;oxane
CID 168963064
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
5-chloro-4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 50904469
4-[[5-chloro-4-(4-cyanophenoxy)-6-oxopyridazin-1-yl]methoxy]benzonitrile
CID 11280402
4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile
CID 114434042
4-chloro-5-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-2-phenylpyridazin-3-one
CID 133309689
4-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 83619748
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-(4-phenoxyphenyl)pyridazin-3-one
CID 168963281
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-(4-fluorophenoxy)phenyl]pyridazin-3-one
CID 168964499

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile (CID 168963409) is 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile is CNc1cnn(-c2ccc(Oc3ccc(C#N)cc3)cc2)c(=O)c1Cl.
What is the InChIKey of 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile?
The InChIKey is HSNCHOBDQFAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-21-16-11-22-23(18(24)17(16)19)13-4-8-15(9-5-13)25-14-6-2-12(10-20)3-7-14/h2-9,11,21H,1H3.
What are the key properties of 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile?
4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile has a molecular weight of 352.78 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]phenoxy]benzonitrile is sourced from PubChem (CID 168963409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).