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

C19H14BrFN4O3 — CID 6156529

IUPACN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1cc2c(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)/b22-9-
InChIKeyPDLPPGZDNCFWDB-AFPJDJCSSA-N
MW445.25 g/mol
LogP3.33
Rot. Bonds5

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

N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 6156529) has the molecular formula C19H14BrFN4O3 and a molecular weight of 445.25 g/mol. Its IUPAC name is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID6156529
Molecular FormulaC19H14BrFN4O3
Molecular Weight445.25 g/mol
Exact Mass444.02
IUPAC NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1cc2c(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)/b22-9-
InChIKeyPDLPPGZDNCFWDB-AFPJDJCSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide (CID 6156529) is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide is O=C(N/N=C\c1cc2c(cc1Br)OCO2)c1ccn(Cc2ccccc2F)n1.
What is the InChIKey of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is PDLPPGZDNCFWDB-AFPJDJCSSA-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)/b22-9-.
What are the key properties of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide?
N-[(Z)-(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-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 6156529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).