(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole

C28H24N2O4 — CID 46859224

IUPAC(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESC(=C1/CCCC2C1=NN(c1ccccc1)C2c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N2O4/c1-2-6-21(7-3-1)30-28(20-10-12-24-26(15-20)34-17-32-24)22-8-4-5-19(27(22)29-30)13-18-9-11-23-25(14-18)33-16-31-23/h1-3,6-7,9-15,22,28H,4-5,8,16-17H2/b19-13-
InChIKeyKKHRZOQVNYEPPG-UYRXBGFRSA-N
MW452.51 g/mol
LogP5.95
Rot. Bonds3

About (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole

(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole (PubChem CID 46859224) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole.

Molecular Properties

Compound Name(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
PubChem CID46859224
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESC(=C1/CCCC2C1=NN(c1ccccc1)C2c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N2O4/c1-2-6-21(7-3-1)30-28(20-10-12-24-26(15-20)34-17-32-24)22-8-4-5-19(27(22)29-30)13-18-9-11-23-25(14-18)33-16-31-23/h1-3,6-7,9-15,22,28H,4-5,8,16-17H2/b19-13-
InChIKeyKKHRZOQVNYEPPG-UYRXBGFRSA-N
XLogP5.95
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
CID 4689714
(3R,3aR,7E)-7-benzylidene-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 7066468
(7E)-2-phenyl-3-pyridin-3-yl-7-(pyridin-3-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole
CID 6426481
3-(4-bromophenyl)-7-(furan-2-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 3757928
(3R,3aS,7Z)-2,3-bis(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole
CID 98370182
[(3R,3aR,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 40737868
[(7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 6276805
[(3R,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 98392487
[(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 40737623
2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole
CID 4989927
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008
2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
CID 25358642

Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The IUPAC name of (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole (CID 46859224) is (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole.
What is the SMILES notation for (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The canonical SMILES for (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole is C(=C1/CCCC2C1=NN(c1ccccc1)C2c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2.
What is the InChIKey of (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
The InChIKey is KKHRZOQVNYEPPG-UYRXBGFRSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-2-6-21(7-3-1)30-28(20-10-12-24-26(15-20)34-17-32-24)22-8-4-5-19(27(22)29-30)13-18-9-11-23-25(14-18)33-16-31-23/h1-3,6-7,9-15,22,28H,4-5,8,16-17H2/b19-13-.
What are the key properties of (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?
(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole has a molecular weight of 452.51 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole is sourced from PubChem (CID 46859224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).