1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

C23H35BN2O4 — CID 166474166

IUPAC1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCOC(Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)n1)OC(C)(C)C
InChIInChI=1S/C23H35BN2O4/c1-16-19(14-26(25-16)15-20(27-9)28-21(2,3)4)17-10-12-18(13-11-17)24-29-22(5,6)23(7,8)30-24/h10-14,20H,15H2,1-9H3
InChIKeyPQIUDBCSAIVUCD-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.95
Rot. Bonds6

About 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (PubChem CID 166474166) has the molecular formula C23H35BN2O4 and a molecular weight of 414.36 g/mol. Its IUPAC name is 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
PubChem CID166474166
Molecular FormulaC23H35BN2O4
Molecular Weight414.36 g/mol
Exact Mass414.27
IUPAC Name1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCOC(Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)n1)OC(C)(C)C
InChIInChI=1S/C23H35BN2O4/c1-16-19(14-26(25-16)15-20(27-9)28-21(2,3)4)17-10-12-18(13-11-17)24-29-22(5,6)23(7,8)30-24/h10-14,20H,15H2,1-9H3
InChIKeyPQIUDBCSAIVUCD-UHFFFAOYSA-N
XLogP3.95
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The IUPAC name of 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (CID 166474166) is 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is COC(Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)n1)OC(C)(C)C.
What is the InChIKey of 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The InChIKey is PQIUDBCSAIVUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN2O4/c1-16-19(14-26(25-16)15-20(27-9)28-21(2,3)4)17-10-12-18(13-11-17)24-29-22(5,6)23(7,8)30-24/h10-14,20H,15H2,1-9H3.
What are the key properties of 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole has a molecular weight of 414.36 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethyl]-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 166474166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).