2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide

C25H27N3O3 — CID 25460962

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
SMILESCc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H27N3O3/c1-16-4-7-18(8-5-16)28-21-13-25(2,3)12-20(19(21)14-26-28)27-24(29)11-17-6-9-22-23(10-17)31-15-30-22/h4-10,14,20H,11-13,15H2,1-3H3,(H,27,29)/t20-/m1/s1
InChIKeyKOKRVOVJLUBIBD-HXUWFJFHSA-N
MW417.51 g/mol
LogP4.28
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide (PubChem CID 25460962) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
PubChem CID25460962
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
SMILESCc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H27N3O3/c1-16-4-7-18(8-5-16)28-21-13-25(2,3)12-20(19(21)14-26-28)27-24(29)11-17-6-9-22-23(10-17)31-15-30-22/h4-10,14,20H,11-13,15H2,1-3H3,(H,27,29)/t20-/m1/s1
InChIKeyKOKRVOVJLUBIBD-HXUWFJFHSA-N
XLogP4.28
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 45216508
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide
CID 72935886
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 24794171
N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 42195775
N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 42287055
1-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propan-2-ylurea
CID 72900997
1-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propan-2-ylurea
CID 97138121
N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 25461275
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
CID 46959436
2-(4-acetylphenoxy)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 42454747
N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 42216860
(E)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-methylpent-2-enamide
CID 42595969

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide (CID 25460962) is 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide is Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide?
The InChIKey is KOKRVOVJLUBIBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-4-7-18(8-5-16)28-21-13-25(2,3)12-20(19(21)14-26-28)27-24(29)11-17-6-9-22-23(10-17)31-15-30-22/h4-10,14,20H,11-13,15H2,1-3H3,(H,27,29)/t20-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide is sourced from PubChem (CID 25460962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).