N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide

C19H14BrFN4O3 — CID 4584178

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C19H14BrFN4O3/c20-14-8-18-17(27-11-28-18)7-13(14)9-22-23-19(26)16-5-6-25(24-16)10-12-3-1-2-4-15(12)21/h1-9H,10-11H2,(H,23,26)
InChIKeyPDLPPGZDNCFWDB-UHFFFAOYSA-N
MW445.25 g/mol
LogP3.33
Rot. Bonds5

About N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 4584178) has the molecular formula C19H14BrFN4O3 and a molecular weight of 445.25 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID4584178
Molecular FormulaC19H14BrFN4O3
Molecular Weight445.25 g/mol
Exact Mass444.02
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccn(Cc2ccccc2F)n1
InChIInChI=1S/C19H14BrFN4O3/c20-14-8-18-17(27-11-28-18)7-13(14)9-22-23-19(26)16-5-6-25(24-16)10-12-3-1-2-4-15(12)21/h1-9H,10-11H2,(H,23,26)
InChIKeyPDLPPGZDNCFWDB-UHFFFAOYSA-N
XLogP3.33
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-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

N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-4-nitro-1-methyl-1H-pyrazole-3-carbohydrazide
CID 6873976
N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-tert-butyl-1H-pyrazole-5-carbohydrazide
CID 6883185
N'-(1,3-benzodioxol-5-ylmethylene)-1-(4-chlorobenzyl)-1H-pyrazole-3-carbohydrazide
CID 9618038
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 6882879
4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 6873334
2-(2-(benzo[d][1,3]dioxol-5-yl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 50795710
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5750375
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-ylmethyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 35326859
N-(1,3-benzodioxol-5-ylmethyl)-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 39854428
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 45883934

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide (CID 4584178) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide is O=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccn(Cc2ccccc2F)n1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is PDLPPGZDNCFWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4O3/c20-14-8-18-17(27-11-28-18)7-13(14)9-22-23-19(26)16-5-6-25(24-16)10-12-3-1-2-4-15(12)21/h1-9H,10-11H2,(H,23,26).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 445.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4584178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).