N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide

C13H11N5O5 — CID 6873006

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H11N5O5/c1-17-6-9(18(20)21)12(16-17)13(19)15-14-5-8-2-3-10-11(4-8)23-7-22-10/h2-6H,7H2,1H3,(H,15,19)/b14-5+
InChIKeyBJRCWOCTXWMQRY-LHHJGKSTSA-N
MW317.26 g/mol
LogP0.82
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 6873006) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID6873006
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H11N5O5/c1-17-6-9(18(20)21)12(16-17)13(19)15-14-5-8-2-3-10-11(4-8)23-7-22-10/h2-6H,7H2,1H3,(H,15,19)/b14-5+
InChIKeyBJRCWOCTXWMQRY-LHHJGKSTSA-N
XLogP0.82
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 6891040
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 1009407
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 5299992
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
CID 6467973
4-chloro-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)-1-methyl-1H-pyrazole-5-carbohydrazide
CID 6873459
N-[(E)-(4-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 6874684
1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide
CID 4143390
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90990722
N-(2-(3,4-Dimethoxyphenyl)ethyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 703135
N-(4-methoxybenzyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 712048

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (CID 6873006) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is BJRCWOCTXWMQRY-LHHJGKSTSA-N. The full InChI is InChI=1S/C13H11N5O5/c1-17-6-9(18(20)21)12(16-17)13(19)15-14-5-8-2-3-10-11(4-8)23-7-22-10/h2-6H,7H2,1H3,(H,15,19)/b14-5+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 317.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 6873006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).