N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide

C14H14N4O5 — CID 5299992

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14N4O5/c1-2-17-7-10(18(20)21)13(16-17)14(19)15-6-9-3-4-11-12(5-9)23-8-22-11/h3-5,7H,2,6,8H2,1H3,(H,15,19)
InChIKeyFFMMGCYPPHTPAJ-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.47
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 5299992) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID5299992
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14N4O5/c1-2-17-7-10(18(20)21)13(16-17)14(19)15-6-9-3-4-11-12(5-9)23-8-22-11/h3-5,7H,2,6,8H2,1H3,(H,15,19)
InChIKeyFFMMGCYPPHTPAJ-UHFFFAOYSA-N
XLogP1.47
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.47
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

1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5296155
N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-4-nitro-1-methyl-1H-pyrazole-3-carbohydrazide
CID 6873976
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 57422267
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 57945017
[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
N'-(1,3-benzodioxol-5-ylmethylene)-4-nitro-1-methyl-1H-pyrazole-3-carbohydrazide
CID 6873006
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)ethanone
CID 1511608
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-2-methylpyrazole-3-carboxamide
CID 6466041
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
CID 6467973
1-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)imidazolidine-2,4-dione
CID 57944936
N-(3,4-dimethoxybenzyl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 1511700

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide (CID 5299992) is N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is FFMMGCYPPHTPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-2-17-7-10(18(20)21)13(16-17)14(19)15-6-9-3-4-11-12(5-9)23-8-22-11/h3-5,7H,2,6,8H2,1H3,(H,15,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 318.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 5299992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).