5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole

C17H27F5N4 — CID 177327569

IUPAC5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole
SMILESCC.CC(C)c1cnn(C(F)(F)F)c1.CC(C)c1cnn(C)c1C(F)F
InChIInChI=1S/C8H12F2N2.C7H9F3N2.C2H6/c1-5(2)6-4-11-12(3)7(6)8(9)10;1-5(2)6-3-11-12(4-6)7(8,9)10;1-2/h4-5,8H,1-3H3;3-5H,1-2H3;1-2H3
InChIKeyIDYBKXRMZALHNQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.99
Rot. Bonds3

About 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole

5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole (PubChem CID 177327569) has the molecular formula C17H27F5N4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole
PubChem CID177327569
Molecular FormulaC17H27F5N4
Molecular Weight382.42 g/mol
Exact Mass382.22
IUPAC Name5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole
SMILESCC.CC(C)c1cnn(C(F)(F)F)c1.CC(C)c1cnn(C)c1C(F)F
InChIInChI=1S/C8H12F2N2.C7H9F3N2.C2H6/c1-5(2)6-4-11-12(3)7(6)8(9)10;1-5(2)6-3-11-12(4-6)7(8,9)10;1-2/h4-5,8H,1-3H3;3-5H,1-2H3;1-2H3
InChIKeyIDYBKXRMZALHNQ-UHFFFAOYSA-N
XLogP5.99
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole (CID 177327569) is 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole is CC.CC(C)c1cnn(C(F)(F)F)c1.CC(C)c1cnn(C)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole?
The InChIKey is IDYBKXRMZALHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2.C7H9F3N2.C2H6/c1-5(2)6-4-11-12(3)7(6)8(9)10;1-5(2)6-3-11-12(4-6)7(8,9)10;1-2/h4-5,8H,1-3H3;3-5H,1-2H3;1-2H3.
What are the key properties of 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole?
5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole has a molecular weight of 382.42 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-methyl-4-propan-2-ylpyrazole;ethane;4-propan-2-yl-1-(trifluoromethyl)pyrazole is sourced from PubChem (CID 177327569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).