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

C18H21BF3N3O3 — CID 154815383

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide
SMILESCC1(C)OB(c2cnn(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C
InChIInChI=1S/C18H21BF3N3O3/c1-16(2)17(3,4)28-19(27-16)14-10-24-25(11-14)15(26)23-9-12-5-7-13(8-6-12)18(20,21)22/h5-8,10-11H,9H2,1-4H3,(H,23,26)
InChIKeyWSSXEMPSYBGREI-UHFFFAOYSA-N
MW395.19 g/mol
LogP2.96
Rot. Bonds3

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

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide (PubChem CID 154815383) has the molecular formula C18H21BF3N3O3 and a molecular weight of 395.19 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide
PubChem CID154815383
Molecular FormulaC18H21BF3N3O3
Molecular Weight395.19 g/mol
Exact Mass395.16
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide
SMILESCC1(C)OB(c2cnn(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C
InChIInChI=1S/C18H21BF3N3O3/c1-16(2)17(3,4)28-19(27-16)14-10-24-25(11-14)15(26)23-9-12-5-7-13(8-6-12)18(20,21)22/h5-8,10-11H,9H2,1-4H3,(H,23,26)
InChIKeyWSSXEMPSYBGREI-UHFFFAOYSA-N
XLogP2.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide (CID 154815383) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide is CC1(C)OB(c2cnn(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide?
The InChIKey is WSSXEMPSYBGREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BF3N3O3/c1-16(2)17(3,4)28-19(27-16)14-10-24-25(11-14)15(26)23-9-12-5-7-13(8-6-12)18(20,21)22/h5-8,10-11H,9H2,1-4H3,(H,23,26).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide has a molecular weight of 395.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154815383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).