5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide

C24H18BrFN4O2 — CID 166610936

IUPAC5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N/N=C\c3ccc(F)cc3)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H18BrFN4O2/c1-32-21-12-10-20(11-13-21)30-23(17-4-6-18(25)7-5-17)14-22(29-30)24(31)28-27-15-16-2-8-19(26)9-3-16/h2-15H,1H3,(H,28,31)/b27-15-
InChIKeyUIBSETFIQHRXQI-DICXZTSXSA-N
MW493.34 g/mol
LogP5.21
Rot. Bonds6

About 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide

5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 166610936) has the molecular formula C24H18BrFN4O2 and a molecular weight of 493.34 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID166610936
Molecular FormulaC24H18BrFN4O2
Molecular Weight493.34 g/mol
Exact Mass492.06
IUPAC Name5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N/N=C\c3ccc(F)cc3)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H18BrFN4O2/c1-32-21-12-10-20(11-13-21)30-23(17-4-6-18(25)7-5-17)14-22(29-30)24(31)28-27-15-16-2-8-19(26)9-3-16/h2-15H,1H3,(H,28,31)/b27-15-
InChIKeyUIBSETFIQHRXQI-DICXZTSXSA-N
XLogP5.21
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.34
LogP ≤ 55.21
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 166610936) is 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-n2nc(C(=O)N/N=C\c3ccc(F)cc3)cc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is UIBSETFIQHRXQI-DICXZTSXSA-N. The full InChI is InChI=1S/C24H18BrFN4O2/c1-32-21-12-10-20(11-13-21)30-23(17-4-6-18(25)7-5-17)14-22(29-30)24(31)28-27-15-16-2-8-19(26)9-3-16/h2-15H,1H3,(H,28,31)/b27-15-.
What are the key properties of 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide?
5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 493.34 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 166610936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).