5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide

C13H13F4N3O2S — CID 19467994

IUPAC5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
SMILESO=C(NCCS)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1
InChIInChI=1S/C13H13F4N3O2S/c14-11(15)8-5-9(12(16)17)20(19-8)6-7-1-2-10(22-7)13(21)18-3-4-23/h1-2,5,11-12,23H,3-4,6H2,(H,18,21)
InChIKeyFXFCDYVWNAGONP-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.06
Rot. Bonds7

About 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide (PubChem CID 19467994) has the molecular formula C13H13F4N3O2S and a molecular weight of 351.33 g/mol. Its IUPAC name is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
PubChem CID19467994
Molecular FormulaC13H13F4N3O2S
Molecular Weight351.33 g/mol
Exact Mass351.07
IUPAC Name5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
SMILESO=C(NCCS)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1
InChIInChI=1S/C13H13F4N3O2S/c14-11(15)8-5-9(12(16)17)20(19-8)6-7-1-2-10(22-7)13(21)18-3-4-23/h1-2,5,11-12,23H,3-4,6H2,(H,18,21)
InChIKeyFXFCDYVWNAGONP-UHFFFAOYSA-N
XLogP3.06
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19468113
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 19467906
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(3-propan-2-yloxypropyl)furan-2-carboxamide
CID 19468164
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
CID 17024853
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19467889
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[(1-ethylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19468090
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]furan-2-carboxamide
CID 19468147
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(5-bromo-2-pyridinyl)furan-2-carboxamide
CID 19467904
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]furan-2-carboxamide
CID 19468136
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19468102
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19468092
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19468085

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide (CID 19467994) is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide is O=C(NCCS)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1.
What is the InChIKey of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The InChIKey is FXFCDYVWNAGONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O2S/c14-11(15)8-5-9(12(16)17)20(19-8)6-7-1-2-10(22-7)13(21)18-3-4-23/h1-2,5,11-12,23H,3-4,6H2,(H,18,21).
What are the key properties of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide has a molecular weight of 351.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2-sulfanylethyl)furan-2-carboxamide is sourced from PubChem (CID 19467994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).