4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H16Cl3N3O2 — CID 4277177

IUPAC4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N2C(=O)C(Cl)C2c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H16Cl3N3O2/c1-11-17(20(28)26(24(11)2)12-7-4-3-5-8-12)25-18(16(23)19(25)27)15-13(21)9-6-10-14(15)22/h3-10,16,18H,1-2H3
InChIKeyIRSWIXNYVBWXMP-UHFFFAOYSA-N
MW436.73 g/mol
LogP4.49
Rot. Bonds3

About 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 4277177) has the molecular formula C20H16Cl3N3O2 and a molecular weight of 436.73 g/mol. Its IUPAC name is 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID4277177
Molecular FormulaC20H16Cl3N3O2
Molecular Weight436.73 g/mol
Exact Mass435.03
IUPAC Name4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N2C(=O)C(Cl)C2c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H16Cl3N3O2/c1-11-17(20(28)26(24(11)2)12-7-4-3-5-8-12)25-18(16(23)19(25)27)15-13(21)9-6-10-14(15)22/h3-10,16,18H,1-2H3
InChIKeyIRSWIXNYVBWXMP-UHFFFAOYSA-N
XLogP4.49
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2-(2,4-dichlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methyl-1,3-thiazolidin-4-one
CID 40793862
(3aR,4R,7S,7aR)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6548715
2-(3-chlorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 11842533
1,5-dimethyl-4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
CID 101369227
6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 1356461
6-(2-chloro-6-fluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazin-4-one
CID 23769978
(2S,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenyl)-5-methyl-1,3-thiazolidin-4-one
CID 27566757
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
1,5-dimethyl-2-phenyl-4-(9H-xanthen-9-yl)pyrazol-3-one
CID 545080
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
(2R,5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-ethylphenyl)-5-methyl-1,3-thiazolidin-4-one
CID 27566730
2-[(5R)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 6988865

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 4277177) is 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(N2C(=O)C(Cl)C2c2c(Cl)cccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IRSWIXNYVBWXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2/c1-11-17(20(28)26(24(11)2)12-7-4-3-5-8-12)25-18(16(23)19(25)27)15-13(21)9-6-10-14(15)22/h3-10,16,18H,1-2H3.
What are the key properties of 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 436.73 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(2,6-dichlorophenyl)-4-oxoazetidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4277177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).