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

C22H19N3O3 — CID 7428360

IUPAC[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1
InChIInChI=1S/C22H19N3O3/c26-22(18-9-1-2-11-23-18)25-21(19-10-5-13-28-19)17-8-3-6-15(20(17)24-25)14-16-7-4-12-27-16/h1-2,4-5,7,9-14,17,21H,3,6,8H2/b15-14+/t17-,21-/m0/s1
InChIKeyZXLFIXUAIBHNAN-MKAXCIROSA-N
MW373.41 g/mol
LogP4.70
Rot. Bonds3

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

[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone (PubChem CID 7428360) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
PubChem CID7428360
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1
InChIInChI=1S/C22H19N3O3/c26-22(18-9-1-2-11-23-18)25-21(19-10-5-13-28-19)17-8-3-6-15(20(17)24-25)14-16-7-4-12-27-16/h1-2,4-5,7,9-14,17,21H,3,6,8H2/b15-14+/t17-,21-/m0/s1
InChIKeyZXLFIXUAIBHNAN-MKAXCIROSA-N
XLogP4.70
TPSA71.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
CID 51415882
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
cyclohexyl-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6273883
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
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
(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 4557325
(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
2-(2-fluorophenoxy)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 5116843
[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-[(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-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
CID 97084601

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(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) is [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1.
What is the InChIKey of [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
The InChIKey is ZXLFIXUAIBHNAN-MKAXCIROSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-22(18-9-1-2-11-23-18)25-21(19-10-5-13-28-19)17-8-3-6-15(20(17)24-25)14-16-7-4-12-27-16/h1-2,4-5,7,9-14,17,21H,3,6,8H2/b15-14+/t17-,21-/m0/s1.
What are the key properties of [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone?
[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone has a molecular weight of 373.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 7428360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).