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

C15H23BN2O3 — CID 89201384

IUPAC4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole
SMILESC=C1OB(c2cn(C3CCCCO3)nc2CC)OC1(C)C
InChIInChI=1S/C15H23BN2O3/c1-5-13-12(16-20-11(2)15(3,4)21-16)10-18(17-13)14-8-6-7-9-19-14/h10,14H,2,5-9H2,1,3-4H3
InChIKeyCYPMZCIAQFHCJS-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.18
Rot. Bonds3

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

4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole (PubChem CID 89201384) has the molecular formula C15H23BN2O3 and a molecular weight of 290.17 g/mol. Its IUPAC name is 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole
PubChem CID89201384
Molecular FormulaC15H23BN2O3
Molecular Weight290.17 g/mol
Exact Mass290.18
IUPAC Name4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole
SMILESC=C1OB(c2cn(C3CCCCO3)nc2CC)OC1(C)C
InChIInChI=1S/C15H23BN2O3/c1-5-13-12(16-20-11(2)15(3,4)21-16)10-18(17-13)14-8-6-7-9-19-14/h10,14H,2,5-9H2,1,3-4H3
InChIKeyCYPMZCIAQFHCJS-UHFFFAOYSA-N
XLogP2.18
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.18
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

3-ethyl-4-iodo-1-(oxan-2-yl)pyrazole
CID 171763261
3-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126505510
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
CID 164762772
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
CID 129210554
3-bromo-1-(oxan-2-yl)pyrazol-4-amine
CID 130133317
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 154618936
1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone
CID 174334366
1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59276241

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole (CID 89201384) is 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole is C=C1OB(c2cn(C3CCCCO3)nc2CC)OC1(C)C.
What is the InChIKey of 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole?
The InChIKey is CYPMZCIAQFHCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O3/c1-5-13-12(16-20-11(2)15(3,4)21-16)10-18(17-13)14-8-6-7-9-19-14/h10,14H,2,5-9H2,1,3-4H3.
What are the key properties of 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole?
4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole has a molecular weight of 290.17 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-ethyl-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 89201384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).