[4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol

C10H17BN2O6 — CID 175283098

IUPAC[4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol
SMILESCn1cc(B2OC(CO)(CO)C(CO)(CO)O2)cn1
InChIInChI=1S/C10H17BN2O6/c1-13-3-8(2-12-13)11-18-9(4-14,5-15)10(6-16,7-17)19-11/h2-3,14-17H,4-7H2,1H3
InChIKeyHYHMWROEZKTQFY-UHFFFAOYSA-N
MW272.07 g/mol
LogP-3.39
Rot. Bonds5

About [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol

[4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol (PubChem CID 175283098) has the molecular formula C10H17BN2O6 and a molecular weight of 272.07 g/mol. Its IUPAC name is [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol.

Molecular Properties

Compound Name[4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol
PubChem CID175283098
Molecular FormulaC10H17BN2O6
Molecular Weight272.07 g/mol
Exact Mass272.12
IUPAC Name[4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol
SMILESCn1cc(B2OC(CO)(CO)C(CO)(CO)O2)cn1
InChIInChI=1S/C10H17BN2O6/c1-13-3-8(2-12-13)11-18-9(4-14,5-15)10(6-16,7-17)19-11/h2-3,14-17H,4-7H2,1H3
InChIKeyHYHMWROEZKTQFY-UHFFFAOYSA-N
XLogP-3.39
TPSA117.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 5-3.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole
CID 88886130
1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
CID 59320389
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91148375
tert-butyl 4-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 171392913
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
CID 175100743
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
CID 146695577
dideuterio-(1-methylpyrazol-4-yl)methanol
CID 170523002

Frequently Asked Questions

What is the IUPAC name of [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol?
The IUPAC name of [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol (CID 175283098) is [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol.
What is the SMILES notation for [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol?
The canonical SMILES for [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol is Cn1cc(B2OC(CO)(CO)C(CO)(CO)O2)cn1.
What is the InChIKey of [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol?
The InChIKey is HYHMWROEZKTQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O6/c1-13-3-8(2-12-13)11-18-9(4-14,5-15)10(6-16,7-17)19-11/h2-3,14-17H,4-7H2,1H3.
What are the key properties of [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol?
[4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol has a molecular weight of 272.07 g/mol, XLogP of -3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,5-tris(hydroxymethyl)-2-(1-methylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methanol is sourced from PubChem (CID 175283098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).