4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole

C8H7F3N2 — CID 10442463

IUPAC4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole
SMILESC#Cc1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C8H7F3N2/c1-4-6-5(2)13(3)12-7(6)8(9,10)11/h1H,2-3H3
InChIKeySPBRWHTYHOXQPY-UHFFFAOYSA-N
MW188.15 g/mol
LogP1.73
Rot. Bonds

About 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole

4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole (PubChem CID 10442463) has the molecular formula C8H7F3N2 and a molecular weight of 188.15 g/mol. Its IUPAC name is 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole
PubChem CID10442463
Molecular FormulaC8H7F3N2
Molecular Weight188.15 g/mol
Exact Mass188.06
IUPAC Name4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole
SMILESC#Cc1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C8H7F3N2/c1-4-6-5(2)13(3)12-7(6)8(9,10)11/h1H,2-3H3
InChIKeySPBRWHTYHOXQPY-UHFFFAOYSA-N
XLogP1.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 51.73
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

4-ethynyl-1,3,5-trimethyl-1H-pyrazole
CID 12299300
1,3,4,5-Tetramethyl-1H-pyrazole
CID 579642
(1,3,5-trimethyl-1H-pyrazol-4-yl)methylamine
CID 2776430
2-(trimethyl-1H-pyrazol-4-yl)acetonitrile
CID 13792877
(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine
CID 16394814
5-(difluoromethyl)-3-ethynyl-1-methyl-1H-pyrazole
CID 176270227
N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine
CID 579620
5-ethynyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 122165669
5-(Difluoromethyl)-4-iodo-1,3-dimethyl-1H-pyrazole
CID 125724970
1-(Difluoromethyl)-4-iodo-3,5-dimethylpyrazole
CID 60136682
N-difluoromethyl-4-cyano-3,5-dimethylpyrazole
CID 129793861
1,3,5-Trimethyl-4-allylpyrazole
CID 579724

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole (CID 10442463) is 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole is C#Cc1c(C(F)(F)F)nn(C)c1C.
What is the InChIKey of 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
The InChIKey is SPBRWHTYHOXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2/c1-4-6-5(2)13(3)12-7(6)8(9,10)11/h1H,2-3H3.
What are the key properties of 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole?
4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole has a molecular weight of 188.15 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10442463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).