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

C21H19BrFN5O2 — CID 5433753

IUPAC4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C21H19BrFN5O2/c1-12(25-26-21(30)19-18(22)13(2)27-28(19)3)14-7-6-8-15(11-14)24-20(29)16-9-4-5-10-17(16)23/h4-11H,1-3H3,(H,24,29)(H,26,30)/b25-12+
InChIKeyZOSLVSMAAZDAIV-BRJLIKDPSA-N
MW472.32 g/mol
LogP4.04
Rot. Bonds5

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

4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 5433753) has the molecular formula C21H19BrFN5O2 and a molecular weight of 472.32 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID5433753
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC Name4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C21H19BrFN5O2/c1-12(25-26-21(30)19-18(22)13(2)27-28(19)3)14-7-6-8-15(11-14)24-20(29)16-9-4-5-10-17(16)23/h4-11H,1-3H3,(H,24,29)(H,26,30)/b25-12+
InChIKeyZOSLVSMAAZDAIV-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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Related Compounds

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CID 850765
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N5-(4-methylphenyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxamide
CID 2744532
Ab-chfupyca
CID 122213879
1-(3-{[(2S)-2-aminopropanamido]methyl}phenyl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 24962989
4-bromo-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 790519
N-[4-(4-fluorobenzoyl)phenyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
CID 985877
1-methyl-N-[4-(4-methylbenzoyl)phenyl]-3-propyl-1H-pyrazole-5-carboxamide
CID 985879
1-benzyl-3-(tert-butyl)-N'-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide
CID 2812498
N-(3-{N-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)cyclopentanecarboxamide
CID 5431566
4-bromo-1-ethyl-N-(2-fluoro-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 3239332
N-(3-{N-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)cyclobutanecarboxamide
CID 5431557

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (CID 5433753) is 4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of 4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is ZOSLVSMAAZDAIV-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c1-12(25-26-21(30)19-18(22)13(2)27-28(19)3)14-7-6-8-15(11-14)24-20(29)16-9-4-5-10-17(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-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
4-bromo-N-[(E)-1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-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-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 5433753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).