4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C12H8Br2N4O3 — CID 5445386

IUPAC4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1Br)OCO2)c1[nH]ncc1Br
InChIInChI=1S/C12H8Br2N4O3/c13-7-2-10-9(20-5-21-10)1-6(7)3-15-18-12(19)11-8(14)4-16-17-11/h1-4H,5H2,(H,16,17)(H,18,19)/b15-3-
InChIKeyZKBYCBNSPDPLFU-CQPUUCJISA-N
MW416.03 g/mol
LogP2.43
Rot. Bonds3

About 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 5445386) has the molecular formula C12H8Br2N4O3 and a molecular weight of 416.03 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID5445386
Molecular FormulaC12H8Br2N4O3
Molecular Weight416.03 g/mol
Exact Mass413.90
IUPAC Name4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1Br)OCO2)c1[nH]ncc1Br
InChIInChI=1S/C12H8Br2N4O3/c13-7-2-10-9(20-5-21-10)1-6(7)3-15-18-12(19)11-8(14)4-16-17-11/h1-4H,5H2,(H,16,17)(H,18,19)/b15-3-
InChIKeyZKBYCBNSPDPLFU-CQPUUCJISA-N
XLogP2.43
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135442983
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5497402
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3092710
4-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135514316
4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 600326
4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6869074
4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 835569

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 5445386) is 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C\c1cc2c(cc1Br)OCO2)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is ZKBYCBNSPDPLFU-CQPUUCJISA-N. The full InChI is InChI=1S/C12H8Br2N4O3/c13-7-2-10-9(20-5-21-10)1-6(7)3-15-18-12(19)11-8(14)4-16-17-11/h1-4H,5H2,(H,16,17)(H,18,19)/b15-3-.
What are the key properties of 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 416.03 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5445386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).