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

C11H10BrFN4OS — CID 119055756

IUPAC4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N/N=C/c2ccc(F)s2)n1
InChIInChI=1S/C11H10BrFN4OS/c1-2-17-6-8(12)10(16-17)11(18)15-14-5-7-3-4-9(13)19-7/h3-6H,2H2,1H3,(H,15,18)/b14-5+
InChIKeyZKUZKVBRPSDMEF-LHHJGKSTSA-N
MW345.20 g/mol
LogP2.63
Rot. Bonds4

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

4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 119055756) has the molecular formula C11H10BrFN4OS and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
PubChem CID119055756
Molecular FormulaC11H10BrFN4OS
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N/N=C/c2ccc(F)s2)n1
InChIInChI=1S/C11H10BrFN4OS/c1-2-17-6-8(12)10(16-17)11(18)15-14-5-7-3-4-9(13)19-7/h3-6H,2H2,1H3,(H,15,18)/b14-5+
InChIKeyZKUZKVBRPSDMEF-LHHJGKSTSA-N
XLogP2.63
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.63
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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Related Compounds

4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
N-[(5-fluorothiophen-2-yl)methylideneamino]-2-(4-methylpyrazol-1-yl)acetamide
CID 171130709
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 119056017
4-bromo-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19267324
4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 171130855
4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124849210
4-bromo-1-ethyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 973635
N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-2-methylfuran-3-carboxamide
CID 110211053
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499672
(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 124854862
4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 171130907

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide (CID 119055756) is 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)N/N=C/c2ccc(F)s2)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is ZKUZKVBRPSDMEF-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H10BrFN4OS/c1-2-17-6-8(12)10(16-17)11(18)15-14-5-7-3-4-9(13)19-7/h3-6H,2H2,1H3,(H,15,18)/b14-5+.
What are the key properties of 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 345.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 119055756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).