4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide

C21H19BrFN5O2 — CID 5432244

IUPAC4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H19BrFN5O2/c1-12(25-26-21(30)19-18(22)13(2)28(3)27-19)14-8-10-15(11-9-14)24-20(29)16-6-4-5-7-17(16)23/h4-11H,1-3H3,(H,24,29)(H,26,30)/b25-12+
InChIKeyJDPDYEUXTXJCII-BRJLIKDPSA-N
MW472.32 g/mol
LogP4.04
Rot. Bonds5

About 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 5432244) has the molecular formula C21H19BrFN5O2 and a molecular weight of 472.32 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID5432244
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC Name4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H19BrFN5O2/c1-12(25-26-21(30)19-18(22)13(2)28(3)27-19)14-8-10-15(11-9-14)24-20(29)16-6-4-5-7-17(16)23/h4-11H,1-3H3,(H,24,29)(H,26,30)/b25-12+
InChIKeyJDPDYEUXTXJCII-BRJLIKDPSA-N
XLogP4.04
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 54.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide (CID 5432244) is 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide is C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccccc2F)cc1.
What is the InChIKey of 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is JDPDYEUXTXJCII-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c1-12(25-26-21(30)19-18(22)13(2)28(3)27-19)14-8-10-15(11-9-14)24-20(29)16-6-4-5-7-17(16)23/h4-11H,1-3H3,(H,24,29)(H,26,30)/b25-12+.
What are the key properties of 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 472.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-[4-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 5432244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).