5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole

C7H10N2 — CID 89053259

IUPAC5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole
SMILESC#CC1=NN(C)C(C)C1
InChIInChI=1S/C7H10N2/c1-4-7-5-6(2)9(3)8-7/h1,6H,5H2,2-3H3
InChIKeyJESWHWKFVSEIKY-UHFFFAOYSA-N
MW122.17 g/mol
LogP0.70
Rot. Bonds

About 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole

5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole (PubChem CID 89053259) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole
PubChem CID89053259
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole
SMILESC#CC1=NN(C)C(C)C1
InChIInChI=1S/C7H10N2/c1-4-7-5-6(2)9(3)8-7/h1,6H,5H2,2-3H3
InChIKeyJESWHWKFVSEIKY-UHFFFAOYSA-N
XLogP0.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 50.70
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

(3S)-5-tert-butyl-2,3-dimethyl-3,4-dihydropyrazole
CID 91072407
2,3-dimethyl-5-(trifluoromethyl)-3,4-dihydropyrazole
CID 67953910
5-[(Z)-but-1-enyl]-2,3-dimethyl-3,4-dihydropyrazole
CID 155347942
(2S)-N-(2,3-dimethyl-3,4-dihydropyrazol-5-yl)-2-hydroxypropanamide
CID 134126473
(3R)-N-[(3R)-2,3-dimethyl-3,4-dihydropyrazol-5-yl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97339337
(2S,6S)-4-ethynyl-1,2,6-trimethylpiperidin-4-ol
CID 7032041
2,4,6-trimethyl-4,5-dihydro-3H-pyridazine
CID 154358308
4-ethynyl-1-methylazetidin-2-one
CID 59755737
1-(3-ethynylphenyl)-4-methylpiperidine-2,6-dione
CID 62934823
4,6-dimethyl-5,6-dihydro-1,3,4-oxadiazin-2-amine
CID 55289239
4-ethynyl-1-methylpyrrolidine-2-thione
CID 89442149
(2S,5S)-2,5-dimethyl-1-prop-2-ynylpiperidin-4-one
CID 6355719

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole?
The IUPAC name of 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole (CID 89053259) is 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole?
The canonical SMILES for 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole is C#CC1=NN(C)C(C)C1.
What is the InChIKey of 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole?
The InChIKey is JESWHWKFVSEIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2/c1-4-7-5-6(2)9(3)8-7/h1,6H,5H2,2-3H3.
What are the key properties of 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole?
5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole has a molecular weight of 122.17 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,3-dimethyl-3,4-dihydropyrazole is sourced from PubChem (CID 89053259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).