4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide

C11H10BrFN4OS — CID 171131085

IUPAC4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
SMILESCCn1ncc(C=NNC(=O)c2cc(Br)cs2)c1F
InChIInChI=1S/C11H10BrFN4OS/c1-2-17-10(13)7(5-15-17)4-14-16-11(18)9-3-8(12)6-19-9/h3-6H,2H2,1H3,(H,16,18)
InChIKeyMIKQLVXCKNVCAC-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.63
Rot. Bonds4

About 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide

4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide (PubChem CID 171131085) has the molecular formula C11H10BrFN4OS and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
PubChem CID171131085
Molecular FormulaC11H10BrFN4OS
Molecular Weight345.20 g/mol
Exact Mass343.97
IUPAC Name4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
SMILESCCn1ncc(C=NNC(=O)c2cc(Br)cs2)c1F
InChIInChI=1S/C11H10BrFN4OS/c1-2-17-10(13)7(5-15-17)4-14-16-11(18)9-3-8(12)6-19-9/h3-6H,2H2,1H3,(H,16,18)
InChIKeyMIKQLVXCKNVCAC-UHFFFAOYSA-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-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 119056021
2-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]benzamide
CID 171131075
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 119056017
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 124851664
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056031
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 124844030
3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 124855794
4-bromo-N-[(Z)-dimethylaminomethylideneamino]thiophene-2-carboxamide
CID 172964290
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 171131079
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-4-carboxamide
CID 171131089
N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 124849162
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056007

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide (CID 171131085) is 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide is CCn1ncc(C=NNC(=O)c2cc(Br)cs2)c1F.
What is the InChIKey of 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is MIKQLVXCKNVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4OS/c1-2-17-10(13)7(5-15-17)4-14-16-11(18)9-3-8(12)6-19-9/h3-6H,2H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide?
4-bromo-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-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-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 171131085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).