2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide

C22H20ClN3O3 — CID 30007660

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1c2c(nn1-c1ccccc1)CCC2
InChIInChI=1S/C22H20ClN3O3/c23-17-11-14(12-19-21(17)29-10-9-28-19)13-20(27)24-22-16-7-4-8-18(16)25-26(22)15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13H2,(H,24,27)
InChIKeyZRYWQEUJCVLIIT-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.97
Rot. Bonds4

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide (PubChem CID 30007660) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
PubChem CID30007660
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1c2c(nn1-c1ccccc1)CCC2
InChIInChI=1S/C22H20ClN3O3/c23-17-11-14(12-19-21(17)29-10-9-28-19)13-20(27)24-22-16-7-4-8-18(16)25-26(22)15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13H2,(H,24,27)
InChIKeyZRYWQEUJCVLIIT-UHFFFAOYSA-N
XLogP3.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide (CID 30007660) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1c2c(nn1-c1ccccc1)CCC2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide?
The InChIKey is ZRYWQEUJCVLIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-17-11-14(12-19-21(17)29-10-9-28-19)13-20(27)24-22-16-7-4-8-18(16)25-26(22)15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13H2,(H,24,27).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide has a molecular weight of 409.87 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide is sourced from PubChem (CID 30007660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).