3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole

C16H14F4N2OS — CID 18175444

IUPAC3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole
SMILESFC(F)C(F)(F)COc1ccc(C2=NNC(c3cccs3)C2)cc1
InChIInChI=1S/C16H14F4N2OS/c17-15(18)16(19,20)9-23-11-5-3-10(4-6-11)12-8-13(22-21-12)14-2-1-7-24-14/h1-7,13,15,22H,8-9H2
InChIKeyXLZXKENRMPKKJJ-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.47
Rot. Bonds6

About 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole

3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole (PubChem CID 18175444) has the molecular formula C16H14F4N2OS and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole
PubChem CID18175444
Molecular FormulaC16H14F4N2OS
Molecular Weight358.36 g/mol
Exact Mass358.08
IUPAC Name3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole
SMILESFC(F)C(F)(F)COc1ccc(C2=NNC(c3cccs3)C2)cc1
InChIInChI=1S/C16H14F4N2OS/c17-15(18)16(19,20)9-23-11-5-3-10(4-6-11)12-8-13(22-21-12)14-2-1-7-24-14/h1-7,13,15,22H,8-9H2
InChIKeyXLZXKENRMPKKJJ-UHFFFAOYSA-N
XLogP4.47
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole?
The IUPAC name of 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole (CID 18175444) is 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole is FC(F)C(F)(F)COc1ccc(C2=NNC(c3cccs3)C2)cc1.
What is the InChIKey of 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole?
The InChIKey is XLZXKENRMPKKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2OS/c17-15(18)16(19,20)9-23-11-5-3-10(4-6-11)12-8-13(22-21-12)14-2-1-7-24-14/h1-7,13,15,22H,8-9H2.
What are the key properties of 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole?
3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole has a molecular weight of 358.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 18175444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).