4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole

C7H9F3N2 — CID 122632522

IUPAC4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole
SMILESCc1[nH]nc(CC(F)(F)F)c1C
InChIInChI=1S/C7H9F3N2/c1-4-5(2)11-12-6(4)3-7(8,9)10/h3H2,1-2H3,(H,11,12)
InChIKeyZPTCPJBPARFQSH-UHFFFAOYSA-N
MW178.16 g/mol
LogP2.13
Rot. Bonds1

About 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole

4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole (PubChem CID 122632522) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole.

Molecular Properties

Compound Name4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole
PubChem CID122632522
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole
SMILESCc1[nH]nc(CC(F)(F)F)c1C
InChIInChI=1S/C7H9F3N2/c1-4-5(2)11-12-6(4)3-7(8,9)10/h3H2,1-2H3,(H,11,12)
InChIKeyZPTCPJBPARFQSH-UHFFFAOYSA-N
XLogP2.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole?
The IUPAC name of 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole (CID 122632522) is 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole.
What is the SMILES notation for 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole?
The canonical SMILES for 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole is Cc1[nH]nc(CC(F)(F)F)c1C.
What is the InChIKey of 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole?
The InChIKey is ZPTCPJBPARFQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-4-5(2)11-12-6(4)3-7(8,9)10/h3H2,1-2H3,(H,11,12).
What are the key properties of 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole?
4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole has a molecular weight of 178.16 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole is sourced from PubChem (CID 122632522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).