2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide

C12H9ClF4N4OS — CID 171130860

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)NN=Cc1ccc(F)s1
InChIInChI=1S/C12H9ClF4N4OS/c1-6-10(13)11(12(15,16)17)20-21(6)5-9(22)19-18-4-7-2-3-8(14)23-7/h2-4H,5H2,1H3,(H,19,22)
InChIKeyIBXLLWJCFKYIAM-UHFFFAOYSA-N
MW368.74 g/mol
LogP3.21
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide (PubChem CID 171130860) has the molecular formula C12H9ClF4N4OS and a molecular weight of 368.74 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide
PubChem CID171130860
Molecular FormulaC12H9ClF4N4OS
Molecular Weight368.74 g/mol
Exact Mass368.01
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)NN=Cc1ccc(F)s1
InChIInChI=1S/C12H9ClF4N4OS/c1-6-10(13)11(12(15,16)17)20-21(6)5-9(22)19-18-4-7-2-3-8(14)23-7/h2-4H,5H2,1H3,(H,19,22)
InChIKeyIBXLLWJCFKYIAM-UHFFFAOYSA-N
XLogP3.21
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 53.21
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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 119056109
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylacetamide
CID 19523531
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]acetamide
CID 124849150
N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 124848723
N-[(5-fluorothiophen-2-yl)methylideneamino]-2-(4-methylpyrazol-1-yl)acetamide
CID 171130709
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719
N-(4-bromo-2-fluorophenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523312
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-ethyl-5-methylpyrazol-4-yl)acetamide
CID 19523480
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124855157
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19523374
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
CID 19523438
N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 119055721

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide (CID 171130860) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NN=Cc1ccc(F)s1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is IBXLLWJCFKYIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N4OS/c1-6-10(13)11(12(15,16)17)20-21(6)5-9(22)19-18-4-7-2-3-8(14)23-7/h2-4H,5H2,1H3,(H,19,22).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 368.74 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 171130860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).