[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

C24H19Cl2N3O5 — CID 23765084

IUPAC[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
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2N3O5/c25-18-11-15(12-27-23(18)26)24(31)34-13-20(30)29-22(19-7-3-9-33-19)17-6-1-4-14(21(17)28-29)10-16-5-2-8-32-16/h2-3,5,7-12,17,22H,1,4,6,13H2
InChIKeyCNHRTTBMBTXVAN-UHFFFAOYSA-N
MW500.34 g/mol
LogP5.55
Rot. Bonds5

About [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

[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 (PubChem CID 23765084) has the molecular formula C24H19Cl2N3O5 and a molecular weight of 500.34 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] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[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
PubChem CID23765084
Molecular FormulaC24H19Cl2N3O5
Molecular Weight500.34 g/mol
Exact Mass499.07
IUPAC Name[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
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2N3O5/c25-18-11-15(12-27-23(18)26)24(31)34-13-20(30)29-22(19-7-3-9-33-19)17-6-1-4-14(21(17)28-29)10-16-5-2-8-32-16/h2-3,5,7-12,17,22H,1,4,6,13H2
InChIKeyCNHRTTBMBTXVAN-UHFFFAOYSA-N
XLogP5.55
TPSA98.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.34
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [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 with MolForge

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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] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [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) is [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.
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] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [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 is O=C(OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1)c1cnc(Cl)c(Cl)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] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is CNHRTTBMBTXVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5/c25-18-11-15(12-27-23(18)26)24(31)34-13-20(30)29-22(19-7-3-9-33-19)17-6-1-4-14(21(17)28-29)10-16-5-2-8-32-16/h2-3,5,7-12,17,22H,1,4,6,13H2.
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] 5,6-dichloropyridine-3-carboxylate?
[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 has a molecular weight of 500.34 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 23765084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).