1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C19H25BF2N2O3 — CID 67813979

IUPAC1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC(F)(F)COCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C19H25BF2N2O3/c1-17(2)18(3,4)27-20(26-17)16-10-23-24(11-16)13-19(21,22)14-25-12-15-8-6-5-7-9-15/h5-11H,12-14H2,1-4H3
InChIKeyRVJDWPXJXQPOCB-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.03
Rot. Bonds7

About 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 67813979) has the molecular formula C19H25BF2N2O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID67813979
Molecular FormulaC19H25BF2N2O3
Molecular Weight378.23 g/mol
Exact Mass378.19
IUPAC Name1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC(F)(F)COCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C19H25BF2N2O3/c1-17(2)18(3,4)27-20(26-17)16-10-23-24(11-16)13-19(21,22)14-25-12-15-8-6-5-7-9-15/h5-11H,12-14H2,1-4H3
InChIKeyRVJDWPXJXQPOCB-UHFFFAOYSA-N
XLogP3.03
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.03
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-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 67813979) is 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CC(F)(F)COCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RVJDWPXJXQPOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BF2N2O3/c1-17(2)18(3,4)27-20(26-17)16-10-23-24(11-16)13-19(21,22)14-25-12-15-8-6-5-7-9-15/h5-11H,12-14H2,1-4H3.
What are the key properties of 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 378.23 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-3-phenylmethoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 67813979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).