2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C16H19F2N3OS — CID 48653358

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C16H19F2N3OS/c1-10-12(11(2)21(19-10)16(17)18)9-15(22)20-7-3-5-13(20)14-6-4-8-23-14/h4,6,8,13,16H,3,5,7,9H2,1-2H3
InChIKeyVXKAMXHRTMARHN-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.86
Rot. Bonds4

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 48653358) has the molecular formula C16H19F2N3OS and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID48653358
Molecular FormulaC16H19F2N3OS
Molecular Weight339.41 g/mol
Exact Mass339.12
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C16H19F2N3OS/c1-10-12(11(2)21(19-10)16(17)18)9-15(22)20-7-3-5-13(20)14-6-4-8-23-14/h4,6,8,13,16H,3,5,7,9H2,1-2H3
InChIKeyVXKAMXHRTMARHN-UHFFFAOYSA-N
XLogP3.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 48653358) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCCC1c1cccs1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is VXKAMXHRTMARHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3OS/c1-10-12(11(2)21(19-10)16(17)18)9-15(22)20-7-3-5-13(20)14-6-4-8-23-14/h4,6,8,13,16H,3,5,7,9H2,1-2H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 339.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 48653358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).