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

C16H25BF2N2O2 — CID 164653416

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(CC2CC(F)(F)C2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BF2N2O2/c1-10-13(17-22-14(3,4)15(5,6)23-17)11(2)21(20-10)9-12-7-16(18,19)8-12/h12H,7-9H2,1-6H3
InChIKeyVJAUSDLHOVGBKL-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.84
Rot. Bonds3

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

1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 164653416) has the molecular formula C16H25BF2N2O2 and a molecular weight of 326.20 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID164653416
Molecular FormulaC16H25BF2N2O2
Molecular Weight326.20 g/mol
Exact Mass326.20
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(CC2CC(F)(F)C2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BF2N2O2/c1-10-13(17-22-14(3,4)15(5,6)23-17)11(2)21(20-10)9-12-7-16(18,19)8-12/h12H,7-9H2,1-6H3
InChIKeyVJAUSDLHOVGBKL-UHFFFAOYSA-N
XLogP2.84
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.84
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-(2,2-difluoroethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 162625087
1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 134129804
1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2795311
1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 134163418
1-(cyclopropylmethyl)-3,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 170556507
1-[(3,3-difluorocyclobutyl)methyl]-4-fluoro-5-methyl-3-nitropyrazole
CID 171484568
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 140792735
3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 170556482
ethane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 166152262
3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 168831923
butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 175891490
3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 168868978

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 164653416) is 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(CC2CC(F)(F)C2)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is VJAUSDLHOVGBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BF2N2O2/c1-10-13(17-22-14(3,4)15(5,6)23-17)11(2)21(20-10)9-12-7-16(18,19)8-12/h12H,7-9H2,1-6H3.
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 326.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 164653416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).