4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C15H21F3N2 — CID 71204351

IUPAC4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCCc1c(C#CC(C)(C)C)c(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C15H21F3N2/c1-7-12-11(8-9-14(4,5)6)13(15(16,17)18)19-20(12)10(2)3/h10H,7H2,1-6H3
InChIKeySULKMGLHENAPFW-UHFFFAOYSA-N
MW286.34 g/mol
LogP4.44
Rot. Bonds2

About 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole

4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 71204351) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID71204351
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCCc1c(C#CC(C)(C)C)c(C(F)(F)F)nn1C(C)C
InChIInChI=1S/C15H21F3N2/c1-7-12-11(8-9-14(4,5)6)13(15(16,17)18)19-20(12)10(2)3/h10H,7H2,1-6H3
InChIKeySULKMGLHENAPFW-UHFFFAOYSA-N
XLogP4.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.44
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-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 71204351) is 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole is CCc1c(C#CC(C)(C)C)c(C(F)(F)F)nn1C(C)C.
What is the InChIKey of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is SULKMGLHENAPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-7-12-11(8-9-14(4,5)6)13(15(16,17)18)19-20(12)10(2)3/h10H,7H2,1-6H3.
What are the key properties of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 286.34 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 71204351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).