1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole

C13H12N2 — CID 141433628

IUPAC1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole
SMILESC#Cc1cccc([C@H](C)n2cccn2)c1
InChIInChI=1S/C13H12N2/c1-3-12-6-4-7-13(10-12)11(2)15-9-5-8-14-15/h1,4-11H,2H3/t11-/m0/s1
InChIKeyZDMMMVQNRVQCSS-NSHDSACASA-N
MW196.25 g/mol
LogP2.47
Rot. Bonds2

About 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole

1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole (PubChem CID 141433628) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole.

Molecular Properties

Compound Name1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole
PubChem CID141433628
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole
SMILESC#Cc1cccc([C@H](C)n2cccn2)c1
InChIInChI=1S/C13H12N2/c1-3-12-6-4-7-13(10-12)11(2)15-9-5-8-14-15/h1,4-11H,2H3/t11-/m0/s1
InChIKeyZDMMMVQNRVQCSS-NSHDSACASA-N
XLogP2.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole
CID 141400158
1-(3-ethynylphenyl)ethanol
CID 163361172
(1R)-1-(3-ethynylphenyl)butan-1-amine
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3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756777
N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline
CID 129131490
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
2-methylpropane;1-propan-2-ylpyrazole
CID 159283951
3-ethynyl-N-(4-propan-2-ylphenyl)aniline
CID 155290560
ethane;2-methylpropane;1-propan-2-ylpyrazole
CID 158347512
1-(3-methylbutan-2-yl)pyrazole
CID 59320460
3-[1-[3-(triazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzonitrile
CID 167910668
3-[1-(4-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63990737

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole?
The IUPAC name of 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole (CID 141433628) is 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole.
What is the SMILES notation for 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole?
The canonical SMILES for 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole is C#Cc1cccc([C@H](C)n2cccn2)c1.
What is the InChIKey of 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole?
The InChIKey is ZDMMMVQNRVQCSS-NSHDSACASA-N. The full InChI is InChI=1S/C13H12N2/c1-3-12-6-4-7-13(10-12)11(2)15-9-5-8-14-15/h1,4-11H,2H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole?
1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole has a molecular weight of 196.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole is sourced from PubChem (CID 141433628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).