N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C15H16N4O5 — CID 2425463

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O5/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)16-11-3-4-12-13(7-11)24-6-5-23-12/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)
InChIKeyZLIHGZMWSRZWSI-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.82
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 2425463) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID2425463
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O5/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)16-11-3-4-12-13(7-11)24-6-5-23-12/h3-4,7H,5-6,8H2,1-2H3,(H,16,20)
InChIKeyZLIHGZMWSRZWSI-UHFFFAOYSA-N
XLogP1.82
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1101533
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32604098
2-chloro-5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55991246
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 19515729
N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2094847
N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568021
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 5047489
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 2425463) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is ZLIHGZMWSRZWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9-15(19(21)22)10(2)18(17-9)8-14(20)16-11-3-4-12-13(7-11)24-6-5-23-12/h3-4,7H,5-6,8H2,1-2H3,(H,16,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 332.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 2425463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).