3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C16H27BN2O3 — CID 118995197

IUPAC3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C2CCOCC2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BN2O3/c1-11-14(17-21-15(3,4)16(5,6)22-17)12(2)19(18-11)13-7-9-20-10-8-13/h13H,7-10H2,1-6H3
InChIKeySTYSUGRCCRUROI-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.15
Rot. Bonds2

About 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 118995197) has the molecular formula C16H27BN2O3 and a molecular weight of 306.22 g/mol. Its IUPAC name is 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID118995197
Molecular FormulaC16H27BN2O3
Molecular Weight306.22 g/mol
Exact Mass306.21
IUPAC Name3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C2CCOCC2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BN2O3/c1-11-14(17-21-15(3,4)16(5,6)22-17)12(2)19(18-11)13-7-9-20-10-8-13/h13H,7-10H2,1-6H3
InChIKeySTYSUGRCCRUROI-UHFFFAOYSA-N
XLogP2.15
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2795311
3,5-dimethyl-1-(oxan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 53217144
1-Ethyl-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 53440242
1-(3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)-2-methylpropan-2-ol
CID 67004698
1-(2,2-Difluoroethyl)-3,5-dimethylpyrazole-4-boronic Acid pinacol Ester
CID 162625087
3-(Difluoromethyl)-5-methyl-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 178522264
3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-boronic Acid Pinacol Ester
CID 134163714
1-(2-fluoroethyl)-3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 165914533
[3,5-Dimethyl-1-(oxan-4-yl)pyrazol-4-yl]-trifluoroboranuide
CID 165984564
(3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)boronic acid
CID 46739712
5-ethyl-1-(tetrahydro-pyran-2-yl)-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole
CID 57589979
1-(2-Methoxyethyl)-3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 58004614

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 118995197) is 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(C2CCOCC2)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is STYSUGRCCRUROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN2O3/c1-11-14(17-21-15(3,4)16(5,6)22-17)12(2)19(18-11)13-7-9-20-10-8-13/h13H,7-10H2,1-6H3.
What are the key properties of 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 306.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 118995197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).