9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C29H26Cl4N4O6 — CID 161076492

IUPAC9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)ccc1Cl.O=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCOCC2
InChIInChI=1S/C16H14Cl2N2O3.C13H12Cl2N2O3/c1-2-7-23-13-10-11(3-4-12(13)17)14-15(18)19-5-8-22-9-6-20(19)16(14)21;14-9-2-1-8(7-10(9)18)11-12(15)16-3-5-20-6-4-17(16)13(11)19/h1,3-4,10H,5-9H2;1-2,7,18H,3-6H2
InChIKeyUFIQDXVWKKPYCP-UHFFFAOYSA-N
MW668.36 g/mol
LogP5.03
Rot. Bonds4

About 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 161076492) has the molecular formula C29H26Cl4N4O6 and a molecular weight of 668.36 g/mol. Its IUPAC name is 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID161076492
Molecular FormulaC29H26Cl4N4O6
Molecular Weight668.36 g/mol
Exact Mass666.06
IUPAC Name9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCOc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)ccc1Cl.O=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCOCC2
InChIInChI=1S/C16H14Cl2N2O3.C13H12Cl2N2O3/c1-2-7-23-13-10-11(3-4-12(13)17)14-15(18)19-5-8-22-9-6-20(19)16(14)21;14-9-2-1-8(7-10(9)18)11-12(15)16-3-5-20-6-4-17(16)13(11)19/h1,3-4,10H,5-9H2;1-2,7,18H,3-6H2
InChIKeyUFIQDXVWKKPYCP-UHFFFAOYSA-N
XLogP5.03
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 161076492) is 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is C#CCOc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)ccc1Cl.O=c1c(-c2ccc(Cl)c(O)c2)c(Cl)n2n1CCOCC2.
What is the InChIKey of 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is UFIQDXVWKKPYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3.C13H12Cl2N2O3/c1-2-7-23-13-10-11(3-4-12(13)17)14-15(18)19-5-8-22-9-6-20(19)16(14)21;14-9-2-1-8(7-10(9)18)11-12(15)16-3-5-20-6-4-17(16)13(11)19/h1,3-4,10H,5-9H2;1-2,7,18H,3-6H2.
What are the key properties of 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 668.36 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 161076492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).