1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C16H26BF2N3O2 — CID 123971222

IUPAC1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CCCN3CCC(F)(F)C3)c2)OC1(C)C
InChIInChI=1S/C16H26BF2N3O2/c1-14(2)15(3,4)24-17(23-14)13-10-20-22(11-13)8-5-7-21-9-6-16(18,19)12-21/h10-11H,5-9,12H2,1-4H3
InChIKeyNNNJYIJFBPDHFU-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.91
Rot. Bonds5

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

1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 123971222) has the molecular formula C16H26BF2N3O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID123971222
Molecular FormulaC16H26BF2N3O2
Molecular Weight341.21 g/mol
Exact Mass341.21
IUPAC Name1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CCCN3CCC(F)(F)C3)c2)OC1(C)C
InChIInChI=1S/C16H26BF2N3O2/c1-14(2)15(3,4)24-17(23-14)13-10-20-22(11-13)8-5-7-21-9-6-16(18,19)12-21/h10-11H,5-9,12H2,1-4H3
InChIKeyNNNJYIJFBPDHFU-UHFFFAOYSA-N
XLogP1.91
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
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 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 123971222) is 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CCCN3CCC(F)(F)C3)c2)OC1(C)C.
What is the InChIKey of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is NNNJYIJFBPDHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BF2N3O2/c1-14(2)15(3,4)24-17(23-14)13-10-20-22(11-13)8-5-7-21-9-6-16(18,19)12-21/h10-11H,5-9,12H2,1-4H3.
What are the key properties of 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 341.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 123971222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).