N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide

C23H23Cl2N3O3 — CID 70684359

IUPACN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl2N3O3/c1-2-30-14-20(29)26-18-7-5-13-31-23-21(18)27-28(19-8-4-3-6-17(19)25)22(23)15-9-11-16(24)12-10-15/h3-4,6,8-12,18H,2,5,7,13-14H2,1H3,(H,26,29)
InChIKeyAAAPQZDYNWUVQA-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.21
Rot. Bonds6

About N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide

N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide (PubChem CID 70684359) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide
PubChem CID70684359
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC NameN-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C23H23Cl2N3O3/c1-2-30-14-20(29)26-18-7-5-13-31-23-21(18)27-28(19-8-4-3-6-17(19)25)22(23)15-9-11-16(24)12-10-15/h3-4,6,8-12,18H,2,5,7,13-14H2,1H3,(H,26,29)
InChIKeyAAAPQZDYNWUVQA-UHFFFAOYSA-N
XLogP5.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-1,1-diethylurea
CID 12001097
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(ethoxymethyl)-4-methylpyrazole;ethane
CID 143816753
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-(thian-4-yl)pyrazole-3-carboxamide
CID 66862919
[1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl] acetate
CID 141115200
N-(2-cyclopentyl-4,5,6,7-tetrahydroindazol-7-yl)-2-ethoxyacetamide
CID 75484173
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-[2-(ethylcarbamoylamino)ethoxy]-N-pyrrolidin-1-ylpyrazole-3-carboxamide
CID 66863165
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxy-N-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrazole-3-carboxamide
CID 16717851
acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane
CID 143816722
2-ethoxy-N-(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)acetamide
CID 75484165
N-(1-acetylpyrrolidin-3-yl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methoxypyrazole-3-carboxamide
CID 66862608

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide?
The IUPAC name of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide (CID 70684359) is N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide is CCOCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide?
The InChIKey is AAAPQZDYNWUVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-2-30-14-20(29)26-18-7-5-13-31-23-21(18)27-28(19-8-4-3-6-17(19)25)22(23)15-9-11-16(24)12-10-15/h3-4,6,8-12,18H,2,5,7,13-14H2,1H3,(H,26,29).
What are the key properties of N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide?
N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide has a molecular weight of 460.36 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]-2-ethoxyacetamide is sourced from PubChem (CID 70684359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).