(2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol

C14H25BN2O4 — CID 171655962

IUPAC(2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
SMILESCOC[C@H](O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C)n1
InChIInChI=1S/C14H25BN2O4/c1-10-12(8-17(16-10)7-11(18)9-19-6)15-20-13(2,3)14(4,5)21-15/h8,11,18H,7,9H2,1-6H3/t11-/m1/s1
InChIKeyKTOBTYHFFBISRR-LLVKDONJSA-N
MW296.18 g/mol
LogP0.50
Rot. Bonds5

About (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol

(2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (PubChem CID 171655962) has the molecular formula C14H25BN2O4 and a molecular weight of 296.18 g/mol. Its IUPAC name is (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
PubChem CID171655962
Molecular FormulaC14H25BN2O4
Molecular Weight296.18 g/mol
Exact Mass296.19
IUPAC Name(2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
SMILESCOC[C@H](O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C)n1
InChIInChI=1S/C14H25BN2O4/c1-10-12(8-17(16-10)7-11(18)9-19-6)15-20-13(2,3)14(4,5)21-15/h8,11,18H,7,9H2,1-6H3/t11-/m1/s1
InChIKeyKTOBTYHFFBISRR-LLVKDONJSA-N
XLogP0.50
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol (CID 171655962) is (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is COC[C@H](O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C)n1.
What is the InChIKey of (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
The InChIKey is KTOBTYHFFBISRR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H25BN2O4/c1-10-12(8-17(16-10)7-11(18)9-19-6)15-20-13(2,3)14(4,5)21-15/h8,11,18H,7,9H2,1-6H3/t11-/m1/s1.
What are the key properties of (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol?
(2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol has a molecular weight of 296.18 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methoxy-3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 171655962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).