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

C16H19BF2N2O2 — CID 164658916

IUPAC1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccn(Cc3cc(F)ccc3F)n2)OC1(C)C
InChIInChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)14-7-8-21(20-14)10-11-9-12(18)5-6-13(11)19/h5-9H,10H2,1-4H3
InChIKeyRQJHELJCDPKGMV-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.51
Rot. Bonds3

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

1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 164658916) has the molecular formula C16H19BF2N2O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID164658916
Molecular FormulaC16H19BF2N2O2
Molecular Weight320.15 g/mol
Exact Mass320.15
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccn(Cc3cc(F)ccc3F)n2)OC1(C)C
InChIInChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)14-7-8-21(20-14)10-11-9-12(18)5-6-13(11)19/h5-9H,10H2,1-4H3
InChIKeyRQJHELJCDPKGMV-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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Related Compounds

1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2734771
1-Benzyl-1H-pyrazole-4-boronic acid
CID 3352881
2-Methyl-2H-indazole-5-boronic acid, pinacol ester
CID 44118253
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 129984305
1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 4961249
1-(4-Pyridinomethyl)pyrazole-4-boronic acid pinacol ester
CID 17749926
2-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118252
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118254
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 56965771
1-[(2-Fluorophenyl)methyl]-1h-pyrazole
CID 57080327
1-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 58072367
1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 66521413

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 164658916) is 1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2ccn(Cc3cc(F)ccc3F)n2)OC1(C)C.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RQJHELJCDPKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF2N2O2/c1-15(2)16(3,4)23-17(22-15)14-7-8-21(20-14)10-11-9-12(18)5-6-13(11)19/h5-9H,10H2,1-4H3.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(2,5-difluorophenyl)methyl]-3-(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-[(2,5-difluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 164658916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).