1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide

C13H11N5O6 — CID 5296155

IUPAC1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O6/c14-13(20)12-8(18(21)22)4-17(16-12)5-11(19)15-7-1-2-9-10(3-7)24-6-23-9/h1-4H,5-6H2,(H2,14,20)(H,15,19)
InChIKeyBNFKMWRFJZZESN-UHFFFAOYSA-N
MW333.26 g/mol
LogP0.26
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide

1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide (PubChem CID 5296155) has the molecular formula C13H11N5O6 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide
PubChem CID5296155
Molecular FormulaC13H11N5O6
Molecular Weight333.26 g/mol
Exact Mass333.07
IUPAC Name1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O6/c14-13(20)12-8(18(21)22)4-17(16-12)5-11(19)15-7-1-2-9-10(3-7)24-6-23-9/h1-4H,5-6H2,(H2,14,20)(H,15,19)
InChIKeyBNFKMWRFJZZESN-UHFFFAOYSA-N
XLogP0.26
TPSA151.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide
CID 24790928
1H-Pyrazole-5-carboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitro-
CID 832016
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
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 1009407
N-(1,3-benzodioxol-5-yl)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1225758
4-(1,3-Benzodioxol-5-ylcarbamothioylamino)-2-ethylpyrazole-3-carboxamide
CID 978066
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 5299992
N'-(1,3-benzodioxol-5-ylmethylene)-4-nitro-1-methyl-1H-pyrazole-3-carbohydrazide
CID 6873006
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 813472

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide (CID 5296155) is 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide is NC(=O)c1nn(CC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is BNFKMWRFJZZESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O6/c14-13(20)12-8(18(21)22)4-17(16-12)5-11(19)15-7-1-2-9-10(3-7)24-6-23-9/h1-4H,5-6H2,(H2,14,20)(H,15,19).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide?
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 333.26 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 5296155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).