1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C19H20N2O3 — CID 51709035

IUPAC1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2/C(=C/c3ccco3)C[C@H](C)C[C@@H]2[C@@H]1c1ccco1
InChIInChI=1S/C19H20N2O3/c1-12-9-14(11-15-5-3-7-23-15)18-16(10-12)19(17-6-4-8-24-17)21(20-18)13(2)22/h3-8,11-12,16,19H,9-10H2,1-2H3/b14-11+/t12-,16-,19+/m0/s1
InChIKeyXCUSOXGYBWDEPN-HNMYEQAXSA-N
MW324.38 g/mol
LogP4.26
Rot. Bonds2

About 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 51709035) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID51709035
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2/C(=C/c3ccco3)C[C@H](C)C[C@@H]2[C@@H]1c1ccco1
InChIInChI=1S/C19H20N2O3/c1-12-9-14(11-15-5-3-7-23-15)18-16(10-12)19(17-6-4-8-24-17)21(20-18)13(2)22/h3-8,11-12,16,19H,9-10H2,1-2H3/b14-11+/t12-,16-,19+/m0/s1
InChIKeyXCUSOXGYBWDEPN-HNMYEQAXSA-N
XLogP4.26
TPSA58.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428360
1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4063340
cyclohexyl-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6273883
[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
CID 51415882
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
CID 23937567
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
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-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 4000030
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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 51709035) is 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is CC(=O)N1N=C2/C(=C/c3ccco3)C[C@H](C)C[C@@H]2[C@@H]1c1ccco1.
What is the InChIKey of 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is XCUSOXGYBWDEPN-HNMYEQAXSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-9-14(11-15-5-3-7-23-15)18-16(10-12)19(17-6-4-8-24-17)21(20-18)13(2)22/h3-8,11-12,16,19H,9-10H2,1-2H3/b14-11+/t12-,16-,19+/m0/s1.
What are the key properties of 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 324.38 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,5R,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 51709035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).