4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid

C20H20N2O5 — CID 7470487

IUPAC4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1
InChIInChI=1S/C20H20N2O5/c23-17(8-9-18(24)25)22-20(16-7-3-11-27-16)15-6-1-4-13(19(15)21-22)12-14-5-2-10-26-14/h2-3,5,7,10-12,15,20H,1,4,6,8-9H2,(H,24,25)/b13-12+/t15-,20-/m0/s1
InChIKeyJLULDRWPVOVHHE-LAYKLUKMSA-N
MW368.39 g/mol
LogP3.86
Rot. Bonds5

About 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid

4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid (PubChem CID 7470487) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
PubChem CID7470487
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1
InChIInChI=1S/C20H20N2O5/c23-17(8-9-18(24)25)22-20(16-7-3-11-27-16)15-6-1-4-13(19(15)21-22)12-14-5-2-10-26-14/h2-3,5,7,10-12,15,20H,1,4,6,8-9H2,(H,24,25)/b13-12+/t15-,20-/m0/s1
InChIKeyJLULDRWPVOVHHE-LAYKLUKMSA-N
XLogP3.86
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[(3R,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7317546
1-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7317548
[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
CID 51415882
(E)-1-[(3R,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-phenylprop-2-en-1-one
CID 7791950
cyclohexyl-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6273883
[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-methylpropanoate
CID 23937567
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
[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428360
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 23791731

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid (CID 7470487) is 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1.
What is the InChIKey of 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid?
The InChIKey is JLULDRWPVOVHHE-LAYKLUKMSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-17(8-9-18(24)25)22-20(16-7-3-11-27-16)15-6-1-4-13(19(15)21-22)12-14-5-2-10-26-14/h2-3,5,7,10-12,15,20H,1,4,6,8-9H2,(H,24,25)/b13-12+/t15-,20-/m0/s1.
What are the key properties of 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid?
4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 7470487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).