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

C18H23BF2N2O2 — CID 134163418

IUPAC1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(Cc2ccc(F)cc2F)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BF2N2O2/c1-11-16(19-24-17(3,4)18(5,6)25-19)12(2)23(22-11)10-13-7-8-14(20)9-15(13)21/h7-9H,10H2,1-6H3
InChIKeyJQLFLZJECPKVQR-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.13
Rot. Bonds3

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

1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 134163418) has the molecular formula C18H23BF2N2O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID134163418
Molecular FormulaC18H23BF2N2O2
Molecular Weight348.20 g/mol
Exact Mass348.18
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(Cc2ccc(F)cc2F)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BF2N2O2/c1-11-16(19-24-17(3,4)18(5,6)25-19)12(2)23(22-11)10-13-7-8-14(20)9-15(13)21/h7-9H,10H2,1-6H3
InChIKeyJQLFLZJECPKVQR-UHFFFAOYSA-N
XLogP3.13
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 134163418) is 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(Cc2ccc(F)cc2F)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is JQLFLZJECPKVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF2N2O2/c1-11-16(19-24-17(3,4)18(5,6)25-19)12(2)23(22-11)10-13-7-8-14(20)9-15(13)21/h7-9H,10H2,1-6H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 348.20 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 134163418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).