[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol

C17H29BN2O5 — CID 154032516

IUPAC[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol
SMILESCn1nc(CO)c(B2OC(C)(C)C(C)(C)O2)c1COC1CCCCO1
InChIInChI=1S/C17H29BN2O5/c1-16(2)17(3,4)25-18(24-16)15-12(10-21)19-20(5)13(15)11-23-14-8-6-7-9-22-14/h14,21H,6-11H2,1-5H3
InChIKeyPWKKLRJDQZDYNZ-UHFFFAOYSA-N
MW352.24 g/mol
LogP1.25
Rot. Bonds5

About [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol

[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol (PubChem CID 154032516) has the molecular formula C17H29BN2O5 and a molecular weight of 352.24 g/mol. Its IUPAC name is [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol
PubChem CID154032516
Molecular FormulaC17H29BN2O5
Molecular Weight352.24 g/mol
Exact Mass352.22
IUPAC Name[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol
SMILESCn1nc(CO)c(B2OC(C)(C)C(C)(C)O2)c1COC1CCCCO1
InChIInChI=1S/C17H29BN2O5/c1-16(2)17(3,4)25-18(24-16)15-12(10-21)19-20(5)13(15)11-23-14-8-6-7-9-22-14/h14,21H,6-11H2,1-5H3
InChIKeyPWKKLRJDQZDYNZ-UHFFFAOYSA-N
XLogP1.25
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 151692200
5-(difluoromethyl)-1-methyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 152639317
2-(oxan-2-yloxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazine
CID 155776024
6-methoxy-3-[[(2S)-oxan-2-yl]oxymethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 125499694
3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515301
3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 168868978
1-methyl-5-[[(2R)-oxan-2-yl]oxymethyl]pyrazol-3-amine
CID 124673951
4,4,5,5-tetramethyl-2-[2-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]-1,3,2-dioxaborolane
CID 140883189
3-ethyl-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 162435947
3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 166940250
4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
CID 138111435
2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59724363

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol?
The IUPAC name of [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol (CID 154032516) is [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol.
What is the SMILES notation for [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol?
The canonical SMILES for [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol is Cn1nc(CO)c(B2OC(C)(C)C(C)(C)O2)c1COC1CCCCO1.
What is the InChIKey of [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol?
The InChIKey is PWKKLRJDQZDYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O5/c1-16(2)17(3,4)25-18(24-16)15-12(10-21)19-20(5)13(15)11-23-14-8-6-7-9-22-14/h14,21H,6-11H2,1-5H3.
What are the key properties of [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol?
[1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol has a molecular weight of 352.24 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]methanol is sourced from PubChem (CID 154032516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).