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

C16H19BF2N2O2 — CID 90106021

IUPAC1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(Cc3ccc(F)c(F)c3)c2)OC1(C)C
InChIInChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)12-8-20-21(10-12)9-11-5-6-13(18)14(19)7-11/h5-8,10H,9H2,1-4H3
InChIKeyKAWQVCOVNKWGEG-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.51
Rot. Bonds3

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

1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 90106021) has the molecular formula C16H19BF2N2O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID90106021
Molecular FormulaC16H19BF2N2O2
Molecular Weight320.15 g/mol
Exact Mass320.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(Cc3ccc(F)c(F)c3)c2)OC1(C)C
InChIInChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)12-8-20-21(10-12)9-11-5-6-13(18)14(19)7-11/h5-8,10H,9H2,1-4H3
InChIKeyKAWQVCOVNKWGEG-UHFFFAOYSA-N
XLogP2.51
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 90106021) is 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(Cc3ccc(F)c(F)c3)c2)OC1(C)C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is KAWQVCOVNKWGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)12-8-20-21(10-12)9-11-5-6-13(18)14(19)7-11/h5-8,10H,9H2,1-4H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 320.15 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 90106021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).