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

C14H14Cl2N2O3 — CID 90434583

IUPAC9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESCOc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)ccc1Cl
InChIInChI=1S/C14H14Cl2N2O3/c1-20-11-8-9(2-3-10(11)15)12-13(16)17-4-6-21-7-5-18(17)14(12)19/h2-3,8H,4-7H2,1H3
InChIKeyPJJVUZNIJVIUAD-UHFFFAOYSA-N
MW329.18 g/mol
LogP2.66
Rot. Bonds2

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

9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90434583) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90434583
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESCOc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)ccc1Cl
InChIInChI=1S/C14H14Cl2N2O3/c1-20-11-8-9(2-3-10(11)15)12-13(16)17-4-6-21-7-5-18(17)14(12)19/h2-3,8H,4-7H2,1H3
InChIKeyPJJVUZNIJVIUAD-UHFFFAOYSA-N
XLogP2.66
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90434583) is 9-chloro-8-(4-chloro-3-methoxyphenyl)-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-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is COc1cc(-c2c(Cl)n3n(c2=O)CCOCC3)ccc1Cl.
What is the InChIKey of 9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is PJJVUZNIJVIUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-20-11-8-9(2-3-10(11)15)12-13(16)17-4-6-21-7-5-18(17)14(12)19/h2-3,8H,4-7H2,1H3.
What are the key properties of 9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
9-chloro-8-(4-chloro-3-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 329.18 g/mol, XLogP of 2.66, 2 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-methoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 90434583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).