N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide

C16H17N3O4 — CID 131943444

IUPACN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1C)OCCO2
InChIInChI=1S/C16H17N3O4/c1-9-6-13(19(3)18-9)16(21)17-12-8-15-14(22-4-5-23-15)7-11(12)10(2)20/h6-8H,4-5H2,1-3H3,(H,17,21)
InChIKeyMETUPWZGGYBBEG-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.95
Rot. Bonds3

About N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide

N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 131943444) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide
PubChem CID131943444
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1C)OCCO2
InChIInChI=1S/C16H17N3O4/c1-9-6-13(19(3)18-9)16(21)17-12-8-15-14(22-4-5-23-15)7-11(12)10(2)20/h6-8H,4-5H2,1-3H3,(H,17,21)
InChIKeyMETUPWZGGYBBEG-UHFFFAOYSA-N
XLogP1.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide (CID 131943444) is N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1cc(C)nn1C)OCCO2.
What is the InChIKey of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is METUPWZGGYBBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9-6-13(19(3)18-9)16(21)17-12-8-15-14(22-4-5-23-15)7-11(12)10(2)20/h6-8H,4-5H2,1-3H3,(H,17,21).
What are the key properties of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide?
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 131943444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).