4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole

C17H15F3N2O2 — CID 172906880

IUPAC4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole
SMILESC#Cc1ccc(OC(F)(F)F)c(-c2cnn(C3CCCCO3)c2)c1
InChIInChI=1S/C17H15F3N2O2/c1-2-12-6-7-15(24-17(18,19)20)14(9-12)13-10-21-22(11-13)16-5-3-4-8-23-16/h1,6-7,9-11,16H,3-5,8H2
InChIKeyVGHBQEOBXMQUJX-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.13
Rot. Bonds3

About 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole

4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole (PubChem CID 172906880) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole
PubChem CID172906880
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole
SMILESC#Cc1ccc(OC(F)(F)F)c(-c2cnn(C3CCCCO3)c2)c1
InChIInChI=1S/C17H15F3N2O2/c1-2-12-6-7-15(24-17(18,19)20)14(9-12)13-10-21-22(11-13)16-5-3-4-8-23-16/h1,6-7,9-11,16H,3-5,8H2
InChIKeyVGHBQEOBXMQUJX-UHFFFAOYSA-N
XLogP4.13
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-ethenyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole
CID 172906877
4-[2,5-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(oxan-2-yl)pyrazole
CID 140928225
1-butyl-4-[5-ethynyl-2-(trifluoromethoxy)phenyl]pyrazole
CID 172906887
3-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)aniline
CID 171391076
4-(2,4-dichlorophenyl)-1-(oxan-2-yl)pyrazole
CID 122561537
5-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156699124
5-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]pyrimidine
CID 126433846
4-[1-(oxan-2-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-6-ol
CID 175708982
3-[1-(oxan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
CID 171392147
N-fluoro-2-methoxy-4-[1-(oxan-2-yl)pyrazol-4-yl]aniline
CID 156756104
6-chloro-3-[1-(oxan-2-yl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 165117179
3-chloro-5-[1-(oxan-2-yl)pyrazol-4-yl]benzonitrile
CID 172991022

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole (CID 172906880) is 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole is C#Cc1ccc(OC(F)(F)F)c(-c2cnn(C3CCCCO3)c2)c1.
What is the InChIKey of 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole?
The InChIKey is VGHBQEOBXMQUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-2-12-6-7-15(24-17(18,19)20)14(9-12)13-10-21-22(11-13)16-5-3-4-8-23-16/h1,6-7,9-11,16H,3-5,8H2.
What are the key properties of 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole?
4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole has a molecular weight of 336.31 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 172906880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).