2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide

C13H13F3N4OS — CID 171130784

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
SMILESCc1cc(C(F)F)nn1C(C)C(=O)NN=Cc1ccc(F)s1
InChIInChI=1S/C13H13F3N4OS/c1-7-5-10(12(15)16)19-20(7)8(2)13(21)18-17-6-9-3-4-11(14)22-9/h3-6,8,12H,1-2H3,(H,18,21)
InChIKeyGWKIMRDKXIZATN-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.04
Rot. Bonds5

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide (PubChem CID 171130784) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
PubChem CID171130784
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
SMILESCc1cc(C(F)F)nn1C(C)C(=O)NN=Cc1ccc(F)s1
InChIInChI=1S/C13H13F3N4OS/c1-7-5-10(12(15)16)19-20(7)8(2)13(21)18-17-6-9-3-4-11(14)22-9/h3-6,8,12H,1-2H3,(H,18,21)
InChIKeyGWKIMRDKXIZATN-UHFFFAOYSA-N
XLogP3.04
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.04
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

(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide
CID 124877745
(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 124854862
(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanehydrazide
CID 7018494
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539324
(2S)-2-(4-chloropyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 124845774
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 19539415
N-(4-bromo-2-fluorophenyl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539341
N-[2-(difluoromethoxy)phenyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539446
N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 124848723
4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055879
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
CID 19539387

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide (CID 171130784) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide is Cc1cc(C(F)F)nn1C(C)C(=O)NN=Cc1ccc(F)s1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The InChIKey is GWKIMRDKXIZATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c1-7-5-10(12(15)16)19-20(7)8(2)13(21)18-17-6-9-3-4-11(14)22-9/h3-6,8,12H,1-2H3,(H,18,21).
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide has a molecular weight of 330.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 171130784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).