1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one

C23H21Cl2N3O2 — CID 12000925

IUPAC1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O2/c24-16-11-9-15(10-12-16)22-23-21(26-28(22)18-6-2-1-5-17(18)25)19(7-4-14-30-23)27-13-3-8-20(27)29/h1-2,5-6,9-12,19H,3-4,7-8,13-14H2
InChIKeyFIICBAHGDUKACY-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.68
Rot. Bonds3

About 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one

1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one (PubChem CID 12000925) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one
PubChem CID12000925
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O2/c24-16-11-9-15(10-12-16)22-23-21(26-28(22)18-6-2-1-5-17(18)25)19(7-4-14-30-23)27-13-3-8-20(27)29/h1-2,5-6,9-12,19H,3-4,7-8,13-14H2
InChIKeyFIICBAHGDUKACY-UHFFFAOYSA-N
XLogP5.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one (CID 12000925) is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one is O=C1CCCN1C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one?
The InChIKey is FIICBAHGDUKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c24-16-11-9-15(10-12-16)22-23-21(26-28(22)18-6-2-1-5-17(18)25)19(7-4-14-30-23)27-13-3-8-20(27)29/h1-2,5-6,9-12,19H,3-4,7-8,13-14H2.
What are the key properties of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one?
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one has a molecular weight of 442.35 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydrooxepino[3,2-c]pyrazol-8-yl]pyrrolidin-2-one is sourced from PubChem (CID 12000925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).