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

C16H19BF2N2O2 — CID 140891400

IUPAC1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCC1(C)OB(c2ccc(-c3cnn(C(F)F)c3)cc2)OC1(C)C
InChIInChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)13-7-5-11(6-8-13)12-9-20-21(10-12)14(18)19/h5-10,14H,1-4H3
InChIKeySSPJSOZGEKZXBC-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.24
Rot. Bonds3

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

1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (PubChem CID 140891400) has the molecular formula C16H19BF2N2O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
PubChem CID140891400
Molecular FormulaC16H19BF2N2O2
Molecular Weight320.15 g/mol
Exact Mass320.15
IUPAC Name1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCC1(C)OB(c2ccc(-c3cnn(C(F)F)c3)cc2)OC1(C)C
InChIInChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)13-7-5-11(6-8-13)12-9-20-21(10-12)14(18)19/h5-10,14H,1-4H3
InChIKeySSPJSOZGEKZXBC-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The IUPAC name of 1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (CID 140891400) is 1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is CC1(C)OB(c2ccc(-c3cnn(C(F)F)c3)cc2)OC1(C)C.
What is the InChIKey of 1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The InChIKey is SSPJSOZGEKZXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)13-7-5-11(6-8-13)12-9-20-21(10-12)14(18)19/h5-10,14H,1-4H3.
What are the key properties of 1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole has a molecular weight of 320.15 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 140891400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).