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

C16H14Cl2N2O3 — CID 90434500

IUPAC9-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
InChIInChI=1S/C16H14Cl2N2O3/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/h1,3-4,10H,5-9H2
InChIKeyIVPBHDRNYNIYEC-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.67
Rot. Bonds3

About 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-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90434500) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 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-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90434500
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name9-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
InChIInChI=1S/C16H14Cl2N2O3/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/h1,3-4,10H,5-9H2
InChIKeyIVPBHDRNYNIYEC-UHFFFAOYSA-N
XLogP2.67
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90434500) is 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-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-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.
What is the InChIKey of 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 IVPBHDRNYNIYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/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/h1,3-4,10H,5-9H2.
What are the key properties of 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-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 353.21 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 90434500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).