2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one

C22H18Cl2F3N3O2 — CID 11443095

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESCC1(C)COc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C22H18Cl2F3N3O2/c1-21(2)12-32-19-17(20(31)29(21)11-22(25,26)27)28-30(16-6-4-3-5-15(16)24)18(19)13-7-9-14(23)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyAKHXHPIKKKIDDH-UHFFFAOYSA-N
MW484.31 g/mol
LogP6.02
Rot. Bonds3

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one

2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one (PubChem CID 11443095) has the molecular formula C22H18Cl2F3N3O2 and a molecular weight of 484.31 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one
PubChem CID11443095
Molecular FormulaC22H18Cl2F3N3O2
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one
SMILESCC1(C)COc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C22H18Cl2F3N3O2/c1-21(2)12-32-19-17(20(31)29(21)11-22(25,26)27)28-30(16-6-4-3-5-15(16)24)18(19)13-7-9-14(23)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyAKHXHPIKKKIDDH-UHFFFAOYSA-N
XLogP6.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-2H-pyrazolo(3,4-f)(1,4)oxazepin-8(5H)-one
CID 11316919
Ether-based lactam, 19e
CID 11488131
2H-Pyrazolo[3,4-f][1,4]oxazepin-8(5H)-one,2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-
CID 11190290
Ether-based lactam, 19b
CID 11384486
1-[2-(2-Chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one
CID 12000925
Ether-based lactam, 19a
CID 42617982
N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-N,2-dimethylpropanamide
CID 70692839
Pyrazole derivative 8
CID 16049863
Pyrazole derivative 7
CID 16717804
Pyrazole derivative 6
CID 16718290
Pyrazole derivative 4
CID 66863165
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(difluoromethoxy)-N-pyrrolidin-1-ylpyrazole-3-carboxamide
CID 16717742

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one (CID 11443095) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one is CC1(C)COc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C(=O)N1CC(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one?
The InChIKey is AKHXHPIKKKIDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O2/c1-21(2)12-32-19-17(20(31)29(21)11-22(25,26)27)28-30(16-6-4-3-5-15(16)24)18(19)13-7-9-14(23)10-8-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one has a molecular weight of 484.31 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6,6-dimethyl-7-(2,2,2-trifluoroethyl)-5H-pyrazolo[3,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 11443095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).