N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide

C13H12N4O5 — CID 832016

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12N4O5/c1-16-12(9(7-14-16)17(19)20)13(18)15-8-2-3-10-11(6-8)22-5-4-21-10/h2-3,6-7H,4-5H2,1H3,(H,15,18)
InChIKeyMJUBZHYUTYYYKQ-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.35
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 832016) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID832016
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12N4O5/c1-16-12(9(7-14-16)17(19)20)13(18)15-8-2-3-10-11(6-8)22-5-4-21-10/h2-3,6-7H,4-5H2,1H3,(H,15,18)
InChIKeyMJUBZHYUTYYYKQ-UHFFFAOYSA-N
XLogP1.35
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.35
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 11837959
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5296155
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 5296270
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-dimethyl-4-pyrazolecarboxamide
CID 5301257
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 841484
1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4576185
N-(4-Methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 623858
N-(1,3-benzodioxol-5-yl)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1225758
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 4464934
4-({[(3,4-dimethoxyphenyl)amino]carbonothioyl}amino)-1-ethyl-1H-pyrazole-5-carboxamide
CID 970297
N,N'-bis(3-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3,5-dicarboxamide
CID 1166415

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 832016) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is MJUBZHYUTYYYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-16-12(9(7-14-16)17(19)20)13(18)15-8-2-3-10-11(6-8)22-5-4-21-10/h2-3,6-7H,4-5H2,1H3,(H,15,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 304.26 g/mol, XLogP of 1.35, 3 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)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 832016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).