3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole

C19H24BF3N2O2 — CID 140792735

IUPAC3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BF3N2O2/c1-12-16(20-26-17(3,4)18(5,6)27-20)13(2)25(24-12)11-14-8-7-9-15(10-14)19(21,22)23/h7-10H,11H2,1-6H3
InChIKeyNLNJRPIDBQDAKQ-UHFFFAOYSA-N
MW380.22 g/mol
LogP3.87
Rot. Bonds3

About 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole

3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (PubChem CID 140792735) has the molecular formula C19H24BF3N2O2 and a molecular weight of 380.22 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
PubChem CID140792735
Molecular FormulaC19H24BF3N2O2
Molecular Weight380.22 g/mol
Exact Mass380.19
IUPAC Name3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H24BF3N2O2/c1-12-16(20-26-17(3,4)18(5,6)27-20)13(2)25(24-12)11-14-8-7-9-15(10-14)19(21,22)23/h7-10H,11H2,1-6H3
InChIKeyNLNJRPIDBQDAKQ-UHFFFAOYSA-N
XLogP3.87
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 79785518
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methylthiourea
CID 19344472
1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19344444
1-(2,3-dimethylphenyl)-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344464
3,7-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666093
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 19475694
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine
CID 177245514
4,4,5,5-tetramethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]-1,3,2-dioxaborolane
CID 68552876
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329594
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19468102
3,5-dibromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 114692714

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The IUPAC name of 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (CID 140792735) is 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The InChIKey is NLNJRPIDBQDAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BF3N2O2/c1-12-16(20-26-17(3,4)18(5,6)27-20)13(2)25(24-12)11-14-8-7-9-15(10-14)19(21,22)23/h7-10H,11H2,1-6H3.
What are the key properties of 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole has a molecular weight of 380.22 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 140792735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).