1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole

C13H15BF8N2O2 — CID 138109701

IUPAC1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H15BF8N2O2/c1-9(2)10(3,4)26-14(25-9)8-6(12(17,18)19)7(23-24(8)5)11(15,16)13(20,21)22/h1-5H3
InChIKeySRBNGMPYBONZCK-UHFFFAOYSA-N
MW394.07 g/mol
LogP3.39
Rot. Bonds2

About 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole

1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole (PubChem CID 138109701) has the molecular formula C13H15BF8N2O2 and a molecular weight of 394.07 g/mol. Its IUPAC name is 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole
PubChem CID138109701
Molecular FormulaC13H15BF8N2O2
Molecular Weight394.07 g/mol
Exact Mass394.11
IUPAC Name1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H15BF8N2O2/c1-9(2)10(3,4)26-14(25-9)8-6(12(17,18)19)7(23-24(8)5)11(15,16)13(20,21)22/h1-5H3
InChIKeySRBNGMPYBONZCK-UHFFFAOYSA-N
XLogP3.39
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.07
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 171537074
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazole
CID 172644476
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenol
CID 174113191
1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2795311
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645227
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 171611249
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]triazole
CID 172644847
1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 175740499
4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
CID 75406330
1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
CID 42639219
2-chloro-N-(1-cyanocyclopropyl)-5-[5-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]furan-2-yl]benzamide
CID 126498347
5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 138991178

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole (CID 138109701) is 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole?
The InChIKey is SRBNGMPYBONZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF8N2O2/c1-9(2)10(3,4)26-14(25-9)8-6(12(17,18)19)7(23-24(8)5)11(15,16)13(20,21)22/h1-5H3.
What are the key properties of 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole?
1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole has a molecular weight of 394.07 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 138109701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).