4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide

C11H10BrFN4OS — CID 119055753

IUPAC4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)N/N=C/c2ccc(F)s2)nn1C
InChIInChI=1S/C11H10BrFN4OS/c1-6-9(12)10(16-17(6)2)11(18)15-14-5-7-3-4-8(13)19-7/h3-5H,1-2H3,(H,15,18)/b14-5+
InChIKeyBJCIOUXNOLFKAZ-LHHJGKSTSA-N
MW345.20 g/mol
LogP2.46
Rot. Bonds3

About 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 119055753) has the molecular formula C11H10BrFN4OS and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID119055753
Molecular FormulaC11H10BrFN4OS
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)N/N=C/c2ccc(F)s2)nn1C
InChIInChI=1S/C11H10BrFN4OS/c1-6-9(12)10(16-17(6)2)11(18)15-14-5-7-3-4-8(13)19-7/h3-5H,1-2H3,(H,15,18)/b14-5+
InChIKeyBJCIOUXNOLFKAZ-LHHJGKSTSA-N
XLogP2.46
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.46
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 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide (CID 119055753) is 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide is Cc1c(Br)c(C(=O)N/N=C/c2ccc(F)s2)nn1C.
What is the InChIKey of 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is BJCIOUXNOLFKAZ-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H10BrFN4OS/c1-6-9(12)10(16-17(6)2)11(18)15-14-5-7-3-4-8(13)19-7/h3-5H,1-2H3,(H,15,18)/b14-5+.
What are the key properties of 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 345.20 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 119055753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).