N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide

C22H28N6O2 — CID 24791549

IUPACN-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCOc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCn2cncn2)cc1
InChIInChI=1S/C22H28N6O2/c1-22(2)11-19(26-21(29)5-4-10-27-15-23-14-25-27)18-13-24-28(20(18)12-22)16-6-8-17(30-3)9-7-16/h6-9,13-15,19H,4-5,10-12H2,1-3H3,(H,26,29)
InChIKeyXSSACTFNCROFKV-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.08
Rot. Bonds7

About N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide

N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 24791549) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID24791549
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCOc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCn2cncn2)cc1
InChIInChI=1S/C22H28N6O2/c1-22(2)11-19(26-21(29)5-4-10-27-15-23-14-25-27)18-13-24-28(20(18)12-22)16-6-8-17(30-3)9-7-16/h6-9,13-15,19H,4-5,10-12H2,1-3H3,(H,26,29)
InChIKeyXSSACTFNCROFKV-UHFFFAOYSA-N
XLogP3.08
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-2-one
CID 9865886
3-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1H-imidazol-2-one
CID 11338604
1-[1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-diazinan-2-one
CID 11983528
N-(4-Methoxyphenyl)-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028949
N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)-2-propanamine
CID 16189045
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide
CID 23723549
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 24791125
N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 24791319
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-(1,2,4-triazol-1-yl)butanamide
CID 24793225
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 24793838
1-acetyl-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-piperidinecarboxamide
CID 24816617
N-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-pyrazolo[3,4-h]quinazolin-2-amine
CID 68059418

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide (CID 24791549) is N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide is COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCCn2cncn2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is XSSACTFNCROFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-22(2)11-19(26-21(29)5-4-10-27-15-23-14-25-27)18-13-24-28(20(18)12-22)16-6-8-17(30-3)9-7-16/h6-9,13-15,19H,4-5,10-12H2,1-3H3,(H,26,29).
What are the key properties of N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 408.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 24791549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).