[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone

C26H24N2O5 — CID 4689714

IUPAC[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1N=C2C(=Cc3ccc4c(c3)OCO4)CCCC2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N2O5/c29-26(16-5-6-16)28-25(18-7-9-21-23(12-18)33-14-31-21)19-3-1-2-17(24(19)27-28)10-15-4-8-20-22(11-15)32-13-30-20/h4,7-12,16,19,25H,1-3,5-6,13-14H2
InChIKeyQERCXWJTQPEJLT-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.68
Rot. Bonds3

About [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone

[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone (PubChem CID 4689714) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
PubChem CID4689714
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1N=C2C(=Cc3ccc4c(c3)OCO4)CCCC2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N2O5/c29-26(16-5-6-16)28-25(18-7-9-21-23(12-18)33-14-31-21)19-3-1-2-17(24(19)27-28)10-15-4-8-20-22(11-15)32-13-30-20/h4,7-12,16,19,25H,1-3,5-6,13-14H2
InChIKeyQERCXWJTQPEJLT-UHFFFAOYSA-N
XLogP4.68
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 46859224
[(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,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
[(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
1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7313133
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 46859161
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
1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 56697609
4-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 6377277
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
(4-bromophenyl)-[(7E)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 45032193

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone (CID 4689714) is [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone is O=C(C1CC1)N1N=C2C(=Cc3ccc4c(c3)OCO4)CCCC2C1c1ccc2c(c1)OCO2.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone?
The InChIKey is QERCXWJTQPEJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-26(16-5-6-16)28-25(18-7-9-21-23(12-18)33-14-31-21)19-3-1-2-17(24(19)27-28)10-15-4-8-20-22(11-15)32-13-30-20/h4,7-12,16,19,25H,1-3,5-6,13-14H2.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone?
[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone has a molecular weight of 444.49 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 4689714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).