4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide

C13H11BrClFN4O — CID 5433153

IUPAC4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C\c2c(F)cccc2Cl)c1Br
InChIInChI=1S/C13H11BrClFN4O/c1-7-11(14)12(20(2)19-7)13(21)18-17-6-8-9(15)4-3-5-10(8)16/h3-6H,1-2H3,(H,18,21)/b17-6-
InChIKeyVDWAIJLCEWLTPQ-FMQZQXMHSA-N
MW373.61 g/mol
LogP3.05
Rot. Bonds3

About 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide

4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 5433153) has the molecular formula C13H11BrClFN4O and a molecular weight of 373.61 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID5433153
Molecular FormulaC13H11BrClFN4O
Molecular Weight373.61 g/mol
Exact Mass371.98
IUPAC Name4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C\c2c(F)cccc2Cl)c1Br
InChIInChI=1S/C13H11BrClFN4O/c1-7-11(14)12(20(2)19-7)13(21)18-17-6-8-9(15)4-3-5-10(8)16/h3-6H,1-2H3,(H,18,21)/b17-6-
InChIKeyVDWAIJLCEWLTPQ-FMQZQXMHSA-N
XLogP3.05
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide
CID 831779
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
4-bromo-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]benzamide
CID 5339119
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
CID 6873360
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5344234
N-[(2-chloro-6-fluorophenyl)methylideneamino]pyridine-2-carboxamide
CID 847586
N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 1003079
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 1484920
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 6895269
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
CID 4157167
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 42991014

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide (CID 5433153) is 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C\c2c(F)cccc2Cl)c1Br.
What is the InChIKey of 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is VDWAIJLCEWLTPQ-FMQZQXMHSA-N. The full InChI is InChI=1S/C13H11BrClFN4O/c1-7-11(14)12(20(2)19-7)13(21)18-17-6-8-9(15)4-3-5-10(8)16/h3-6H,1-2H3,(H,18,21)/b17-6-.
What are the key properties of 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 373.61 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 5433153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).