5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole

C16H16N2O — CID 170984358

IUPAC5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole
SMILESC#Cc1ccccc1-c1ccnn1C1CCCCO1
InChIInChI=1S/C16H16N2O/c1-2-13-7-3-4-8-14(13)15-10-11-17-18(15)16-9-5-6-12-19-16/h1,3-4,7-8,10-11,16H,5-6,9,12H2
InChIKeyPUGIHQUDBWYGFS-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.23
Rot. Bonds2

About 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole

5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole (PubChem CID 170984358) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole
PubChem CID170984358
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole
SMILESC#Cc1ccccc1-c1ccnn1C1CCCCO1
InChIInChI=1S/C16H16N2O/c1-2-13-7-3-4-8-14(13)15-10-11-17-18(15)16-9-5-6-12-19-16/h1,3-4,7-8,10-11,16H,5-6,9,12H2
InChIKeyPUGIHQUDBWYGFS-UHFFFAOYSA-N
XLogP3.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(oxan-2-yl)indazole
CID 155167654
4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
CID 67172757
2-[(2S)-oxan-2-yl]pyrazole-3-carbonitrile
CID 129410450
4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677649
4-fluoro-2-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 126607358
CID 88950303
CID 88950303
3-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 170984356
2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline
CID 159173812
1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine
CID 118159426
6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
CID 134298715
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677650
6-chloro-8-(2-methylpyrazol-3-yl)-3-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazine
CID 155454704

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole?
The IUPAC name of 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole (CID 170984358) is 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole is C#Cc1ccccc1-c1ccnn1C1CCCCO1.
What is the InChIKey of 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole?
The InChIKey is PUGIHQUDBWYGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-13-7-3-4-8-14(13)15-10-11-17-18(15)16-9-5-6-12-19-16/h1,3-4,7-8,10-11,16H,5-6,9,12H2.
What are the key properties of 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole?
5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole has a molecular weight of 252.32 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 170984358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).