N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

C23H21N5O4 — CID 42100127

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)ncn3n2)cc1C
InChIInChI=1S/C23H21N5O4/c1-14-3-4-16(9-15(14)2)18-11-19-23(30)27(24-13-28(19)26-18)12-22(29)25-17-5-6-20-21(10-17)32-8-7-31-20/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,25,29)
InChIKeyMGBCLUNZRYNCSO-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.58
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (PubChem CID 42100127) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
PubChem CID42100127
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
SMILESCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)ncn3n2)cc1C
InChIInChI=1S/C23H21N5O4/c1-14-3-4-16(9-15(14)2)18-11-19-23(30)27(24-13-28(19)26-18)12-22(29)25-17-5-6-20-21(10-17)32-8-7-31-20/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,25,29)
InChIKeyMGBCLUNZRYNCSO-UHFFFAOYSA-N
XLogP2.58
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide with MolForge

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CID 42100094
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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide (CID 42100127) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is Cc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)ncn3n2)cc1C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
The InChIKey is MGBCLUNZRYNCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-14-3-4-16(9-15(14)2)18-11-19-23(30)27(24-13-28(19)26-18)12-22(29)25-17-5-6-20-21(10-17)32-8-7-31-20/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,25,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide has a molecular weight of 431.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide is sourced from PubChem (CID 42100127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).