4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one

C21H22ClN5O — CID 55830941

IUPAC4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccnc(N3CCCCC3)c2)cnn1-c1ccccc1
InChIInChI=1S/C21H22ClN5O/c22-20-18(15-25-27(21(20)28)17-7-3-1-4-8-17)24-14-16-9-10-23-19(13-16)26-11-5-2-6-12-26/h1,3-4,7-10,13,15,24H,2,5-6,11-12,14H2
InChIKeyCQIBCOXCVPFFFZ-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.88
Rot. Bonds5

About 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one

4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one (PubChem CID 55830941) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one
PubChem CID55830941
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccnc(N3CCCCC3)c2)cnn1-c1ccccc1
InChIInChI=1S/C21H22ClN5O/c22-20-18(15-25-27(21(20)28)17-7-3-1-4-8-17)24-14-16-9-10-23-19(13-16)26-11-5-2-6-12-26/h1,3-4,7-10,13,15,24H,2,5-6,11-12,14H2
InChIKeyCQIBCOXCVPFFFZ-UHFFFAOYSA-N
XLogP3.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-Dihydro-1,5-diphenyl-2-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-3H-pyrazol-3-one
CID 65642
N-(2-aminophenyl)-3-(6-(pyridin-4-ylmethylamino)pyridin-3-yl)acrylamide
CID 22478644
(E)-N-[3-[[5-chloro-2-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 127039837
1-(2-fluorophenyl)-6-methyl-N-(4-methylpyridin-2-yl)-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 17406348
US10239861, Example 9
CID 121476456
Urea, 1-(4-antipyrinyl)-3-(2-(4-methylpyridyl))-2-thio-
CID 3057093
3H-Pyrazol-3-one, 1,2-dihydro-1,5-diphenyl-2-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-, trihydrochloride
CID 3070043
Pyrazolo(1,5-a)pyrimidine-6-carboxamide, 1,7-dihydro-N-(4-methyl-2-pyridinyl)-7-oxo-1-phenyl-
CID 3071408
Pyrazolo(1,5-a)pyrimidine-6-carboxamide, 1,7-dihydro-2-chloro-7-oxo-1-phenyl-N-2-pyridinyl-
CID 3071411
3H-Pyrazol-3-one, 1,2-dihydro-5-cyclohexyl-2-(3-(4-(4-methyl-2-pyridinyl)-1-piperazinyl)propyl)-1-phenyl-, tetrahydrochloride
CID 24844344
3H-Pyrazol-3-one, 1,2-dihydro-5-hexyl-2-(3-(4-(4-methyl-2-pyridinyl)-1-piperazinyl)propyl)-1-phenyl-, trihydrochloride
CID 24844353
3H-Pyrazol-3-one, 1,2-dihydro-2-(3-(4-(4-methyl-2-pyridinyl)-1-piperazinyl)propyl)-1-phenyl-5-propyl-, hydrochloride
CID 24844362

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one (CID 55830941) is 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCc2ccnc(N3CCCCC3)c2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one?
The InChIKey is CQIBCOXCVPFFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-20-18(15-25-27(21(20)28)17-7-3-1-4-8-17)24-14-16-9-10-23-19(13-16)26-11-5-2-6-12-26/h1,3-4,7-10,13,15,24H,2,5-6,11-12,14H2.
What are the key properties of 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one?
4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one has a molecular weight of 395.89 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-5-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 55830941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).