1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone

C22H18ClN5O — CID 66576328

IUPAC1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC1
InChIInChI=1S/C22H18ClN5O/c23-19-18-20(15-8-3-1-4-9-15)26-28(14-17(29)27-12-7-13-27)22(18)25-24-21(19)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2
InChIKeyTURPVRGTHVXVKG-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.05
Rot. Bonds4

About 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone

1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone (PubChem CID 66576328) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone
PubChem CID66576328
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC1
InChIInChI=1S/C22H18ClN5O/c23-19-18-20(15-8-3-1-4-9-15)26-28(14-17(29)27-12-7-13-27)22(18)25-24-21(19)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2
InChIKeyTURPVRGTHVXVKG-UHFFFAOYSA-N
XLogP4.05
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetic acid;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N,N-dimethylethanamine;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone;4-chloro-1-methyl-3,5-diphenylpyrazolo[3,4-c]pyridazine
CID 162012210
4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate
CID 160625448
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanol
CID 66576724
4-[2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]ethyl]morpholine;2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine
CID 159137018
1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol
CID 66576257
4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane
CID 144617112
2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium
CID 163873271
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[2-(dimethylamino)ethyl]-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone;methane
CID 158222515
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanol
CID 135258098
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-[2-(dimethylamino)ethyl]-N-methylacetamide;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 157241215
4-chloro-3,5-diphenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;2-[4-chloro-5-(3-fluorophenyl)-3-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;2-[4-chloro-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-methylpropyl 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetate
CID 157253731
4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine
CID 74220953

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone (CID 66576328) is 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone is O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone?
The InChIKey is TURPVRGTHVXVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c23-19-18-20(15-8-3-1-4-9-15)26-28(14-17(29)27-12-7-13-27)22(18)25-24-21(19)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2.
What are the key properties of 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone?
1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone has a molecular weight of 403.87 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanone is sourced from PubChem (CID 66576328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).