1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C17H27BN2O2 — CID 164649337

IUPAC1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccn(CC3CCC4CC4C3)n2)OC1(C)C
InChIInChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)15-7-8-20(19-15)11-12-5-6-13-10-14(13)9-12/h7-8,12-14H,5-6,9-11H2,1-4H3
InChIKeyKJLPKPNDIBYDJO-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.62
Rot. Bonds3

About 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 164649337) has the molecular formula C17H27BN2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID164649337
Molecular FormulaC17H27BN2O2
Molecular Weight302.23 g/mol
Exact Mass302.22
IUPAC Name1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccn(CC3CCC4CC4C3)n2)OC1(C)C
InChIInChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)15-7-8-20(19-15)11-12-5-6-13-10-14(13)9-12/h7-8,12-14H,5-6,9-11H2,1-4H3
InChIKeyKJLPKPNDIBYDJO-UHFFFAOYSA-N
XLogP2.62
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 164649337) is 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2ccn(CC3CCC4CC4C3)n2)OC1(C)C.
What is the InChIKey of 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is KJLPKPNDIBYDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)15-7-8-20(19-15)11-12-5-6-13-10-14(13)9-12/h7-8,12-14H,5-6,9-11H2,1-4H3.
What are the key properties of 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 302.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 164649337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).