[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate

C25H21N3O7 — CID 3593143

IUPAC[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O7/c29-22(15-35-25(30)17-6-1-7-18(13-17)28(31)32)27-24(21-10-4-12-34-21)20-9-2-5-16(23(20)26-27)14-19-8-3-11-33-19/h1,3-4,6-8,10-14,20,24H,2,5,9,15H2
InChIKeyWCXXQRNMLPSGFV-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.76
Rot. Bonds6

About [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 3593143) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate
PubChem CID3593143
Molecular FormulaC25H21N3O7
Molecular Weight475.46 g/mol
Exact Mass475.14
IUPAC Name[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O7/c29-22(15-35-25(30)17-6-1-7-18(13-17)28(31)32)27-24(21-10-4-12-34-21)20-9-2-5-16(23(20)26-27)14-19-8-3-11-33-19/h1,3-4,6-8,10-14,20,24H,2,5,9,15H2
InChIKeyWCXXQRNMLPSGFV-UHFFFAOYSA-N
XLogP4.76
TPSA128.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 23879050
(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 4557325
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 23765084
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
CID 23937567
[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 42900344
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate
CID 23881180
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate
CID 4109171
[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
CID 51415882
1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
CID 6085090
1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 4000030
2-(2-fluorophenoxy)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 5116843
4-[(3S,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 93476649

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate (CID 3593143) is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate is O=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is WCXXQRNMLPSGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7/c29-22(15-35-25(30)17-6-1-7-18(13-17)28(31)32)27-24(21-10-4-12-34-21)20-9-2-5-16(23(20)26-27)14-19-8-3-11-33-19/h1,3-4,6-8,10-14,20,24H,2,5,9,15H2.
What are the key properties of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate?
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 475.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 3593143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).