9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C26H21Cl2F3N6O9 — CID 158349196

IUPAC9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESO=c1c(-c2cc([N+](=O)[O-])c(F)cc2F)c(Cl)n2n1CCOCC2.O=c1c(-c2cc([N+](=O)[O-])c(O)cc2F)c(Cl)n2n1CCOCC2
InChIInChI=1S/C13H10ClF2N3O4.C13H11ClFN3O5/c14-12-11(13(20)18-2-4-23-3-1-17(12)18)7-5-10(19(21)22)9(16)6-8(7)15;14-12-11(13(20)17-2-4-23-3-1-16(12)17)7-5-9(18(21)22)10(19)6-8(7)15/h5-6H,1-4H2;5-6,19H,1-4H2
InChIKeyGSCLVOAIZSNMQD-UHFFFAOYSA-N
MW689.39 g/mol
LogP3.94
Rot. Bonds4

About 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 158349196) has the molecular formula C26H21Cl2F3N6O9 and a molecular weight of 689.39 g/mol. Its IUPAC name is 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID158349196
Molecular FormulaC26H21Cl2F3N6O9
Molecular Weight689.39 g/mol
Exact Mass688.07
IUPAC Name9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESO=c1c(-c2cc([N+](=O)[O-])c(F)cc2F)c(Cl)n2n1CCOCC2.O=c1c(-c2cc([N+](=O)[O-])c(O)cc2F)c(Cl)n2n1CCOCC2
InChIInChI=1S/C13H10ClF2N3O4.C13H11ClFN3O5/c14-12-11(13(20)18-2-4-23-3-1-17(12)18)7-5-10(19(21)22)9(16)6-8(7)15;14-12-11(13(20)17-2-4-23-3-1-16(12)17)7-5-9(18(21)22)10(19)6-8(7)15/h5-6H,1-4H2;5-6,19H,1-4H2
InChIKeyGSCLVOAIZSNMQD-UHFFFAOYSA-N
XLogP3.94
TPSA178.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one with MolForge

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Related Compounds

1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90429708
1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 159517647
8-(2,4-dichloro-5-nitrophenyl)-9-fluoro-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90434548
methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate
CID 90429632
9-chloro-8-(2,4-difluoro-5-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90434677
2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 160638643
ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate
CID 144704797
2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 158923856
(2,4-difluoro-5-nitrophenyl)-(1,2-oxazolidin-2-yl)methanone
CID 113375740
1-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434376
1-chloro-2-(2-fluoro-4-methylphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 118684318
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515

Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 158349196) is 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is O=c1c(-c2cc([N+](=O)[O-])c(F)cc2F)c(Cl)n2n1CCOCC2.O=c1c(-c2cc([N+](=O)[O-])c(O)cc2F)c(Cl)n2n1CCOCC2.
What is the InChIKey of 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is GSCLVOAIZSNMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O4.C13H11ClFN3O5/c14-12-11(13(20)18-2-4-23-3-1-17(12)18)7-5-10(19(21)22)9(16)6-8(7)15;14-12-11(13(20)17-2-4-23-3-1-16(12)17)7-5-9(18(21)22)10(19)6-8(7)15/h5-6H,1-4H2;5-6,19H,1-4H2.
What are the key properties of 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 689.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(2,4-difluoro-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(2-fluoro-4-hydroxy-5-nitrophenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 158349196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).