N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide

C13H10BrN5O5 — CID 6873976

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n1
InChIInChI=1S/C13H10BrN5O5/c1-18-5-9(19(21)22)12(17-18)13(20)16-15-4-7-2-10-11(3-8(7)14)24-6-23-10/h2-5H,6H2,1H3,(H,16,20)/b15-4+
InChIKeyCHLFPMYIXGMJGW-SYZQJQIISA-N
MW396.16 g/mol
LogP1.58
Rot. Bonds4

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 6873976) has the molecular formula C13H10BrN5O5 and a molecular weight of 396.16 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID6873976
Molecular FormulaC13H10BrN5O5
Molecular Weight396.16 g/mol
Exact Mass394.99
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n1
InChIInChI=1S/C13H10BrN5O5/c1-18-5-9(19(21)22)12(17-18)13(20)16-15-4-7-2-10-11(3-8(7)14)24-6-23-10/h2-5H,6H2,1H3,(H,16,20)/b15-4+
InChIKeyCHLFPMYIXGMJGW-SYZQJQIISA-N
XLogP1.58
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 51.58
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

[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-ylmethylene)-4-nitro-1-methyl-1H-pyrazole-3-carbohydrazide
CID 6873006
4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 6873334
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 4584178
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 6156529
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 9677803
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-methyl-4-nitropyrazole-3-carboxamide
CID 903008
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 1003129
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1028096
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 3601811
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5295742

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (CID 6873976) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n1.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is CHLFPMYIXGMJGW-SYZQJQIISA-N. The full InChI is InChI=1S/C13H10BrN5O5/c1-18-5-9(19(21)22)12(17-18)13(20)16-15-4-7-2-10-11(3-8(7)14)24-6-23-10/h2-5H,6H2,1H3,(H,16,20)/b15-4+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 396.16 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 6873976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).