4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole

C7H5F3N2 — CID 118004021

IUPAC4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESC#Cc1cnn(C)c1C(F)(F)F
InChIInChI=1S/C7H5F3N2/c1-3-5-4-11-12(2)6(5)7(8,9)10/h1,4H,2H3
InChIKeySXWWAZNKQJBKIP-UHFFFAOYSA-N
MW174.12 g/mol
LogP1.42
Rot. Bonds

About 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole

4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 118004021) has the molecular formula C7H5F3N2 and a molecular weight of 174.12 g/mol. Its IUPAC name is 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID118004021
Molecular FormulaC7H5F3N2
Molecular Weight174.12 g/mol
Exact Mass174.04
IUPAC Name4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole
SMILESC#Cc1cnn(C)c1C(F)(F)F
InChIInChI=1S/C7H5F3N2/c1-3-5-4-11-12(2)6(5)7(8,9)10/h1,4H,2H3
InChIKeySXWWAZNKQJBKIP-UHFFFAOYSA-N
XLogP1.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole (CID 118004021) is 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole is C#Cc1cnn(C)c1C(F)(F)F.
What is the InChIKey of 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is SXWWAZNKQJBKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2/c1-3-5-4-11-12(2)6(5)7(8,9)10/h1,4H,2H3.
What are the key properties of 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole?
4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 174.12 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 118004021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).