4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one

C20H12Cl3N5O — CID 18452603

IUPAC4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1cc(-c2ccnc(Nc3cccc(Cl)c3)c2)ccn1
InChIInChI=1S/C20H12Cl3N5O/c21-14-2-1-3-15(10-14)27-17-8-12(4-6-24-17)13-5-7-25-18(9-13)28-20(29)19(23)16(22)11-26-28/h1-11H,(H,24,27)
InChIKeyORXTXBCCXFAMQB-UHFFFAOYSA-N
MW444.71 g/mol
LogP5.39
Rot. Bonds4

About 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one

4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one (PubChem CID 18452603) has the molecular formula C20H12Cl3N5O and a molecular weight of 444.71 g/mol. Its IUPAC name is 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one
PubChem CID18452603
Molecular FormulaC20H12Cl3N5O
Molecular Weight444.71 g/mol
Exact Mass443.01
IUPAC Name4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1cc(-c2ccnc(Nc3cccc(Cl)c3)c2)ccn1
InChIInChI=1S/C20H12Cl3N5O/c21-14-2-1-3-15(10-14)27-17-8-12(4-6-24-17)13-5-7-25-18(9-13)28-20(29)19(23)16(22)11-26-28/h1-11H,(H,24,27)
InChIKeyORXTXBCCXFAMQB-UHFFFAOYSA-N
XLogP5.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-(pyridin-4-ylmethylamino)nicotinamide
CID 10131963
2-(2-{1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylidene}acetyl)-N-phenyl-1-hydrazinecarboxamide
CID 1478869
N-(3-chlorophenyl)-N'-[2-(3-pyridinyl)-4-pyrimidinyl]urea
CID 1488502
N-[5-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-2-pyridinyl]prop-2-enamide
CID 145949428
N-(3-chlorophenyl)-1-(3-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 145963623
Coq7-IN-1
CID 155981996
N-tert-butyl-2-[4-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide
CID 90370534
2-(3-chloro-2-pyridinyl)-5-phenyl-1H-pyrazol-3-one
CID 156016853
1-(3-Chloro-4-fluorophenyl)-3-(2-((6-((4-methylpyridin-2-yl)amino)pyridazin-3-yl)amino)ethyl)urea
CID 42111663
4-Chloro-2-(6-chloropyridin-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 1211583
4-Chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazino-3(2H)-pyridazinone
CID 1471400
4-Chloro-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 38795128

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one (CID 18452603) is 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1cc(-c2ccnc(Nc3cccc(Cl)c3)c2)ccn1.
What is the InChIKey of 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one?
The InChIKey is ORXTXBCCXFAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N5O/c21-14-2-1-3-15(10-14)27-17-8-12(4-6-24-17)13-5-7-25-18(9-13)28-20(29)19(23)16(22)11-26-28/h1-11H,(H,24,27).
What are the key properties of 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one?
4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one has a molecular weight of 444.71 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[4-[2-(3-chloroanilino)-4-pyridinyl]-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 18452603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).