1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one

C19H22ClN7O3 — CID 165392566

IUPAC1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESO=C(CCOCCn1ncc2c(=O)[nH]ncc21)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H22ClN7O3/c20-14-1-2-17(21-11-14)25-4-6-26(7-5-25)18(28)3-9-30-10-8-27-16-13-22-24-19(29)15(16)12-23-27/h1-2,11-13H,3-10H2,(H,24,29)
InChIKeyLREZARGJVQUNEH-UHFFFAOYSA-N
MW431.88 g/mol
LogP0.92
Rot. Bonds7

About 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one

1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 165392566) has the molecular formula C19H22ClN7O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
PubChem CID165392566
Molecular FormulaC19H22ClN7O3
Molecular Weight431.88 g/mol
Exact Mass431.15
IUPAC Name1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
SMILESO=C(CCOCCn1ncc2c(=O)[nH]ncc21)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H22ClN7O3/c20-14-1-2-17(21-11-14)25-4-6-26(7-5-25)18(28)3-9-30-10-8-27-16-13-22-24-19(29)15(16)12-23-27/h1-2,11-13H,3-10H2,(H,24,29)
InChIKeyLREZARGJVQUNEH-UHFFFAOYSA-N
XLogP0.92
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one;methoxymethane
CID 153358203
1-[1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 165392717
ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate
CID 165392992
4-[(2R)-1-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218885
5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one
CID 165392990
3-methyl-1-[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354229
3-methyl-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354123
1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354236
2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 165393029
6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 174354329
1-[2-[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 165392893

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 165392566) is 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is O=C(CCOCCn1ncc2c(=O)[nH]ncc21)N1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is LREZARGJVQUNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O3/c20-14-1-2-17(21-11-14)25-4-6-26(7-5-25)18(28)3-9-30-10-8-27-16-13-22-24-19(29)15(16)12-23-27/h1-2,11-13H,3-10H2,(H,24,29).
What are the key properties of 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one?
1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 431.88 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 165392566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).