1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C15H23BN2O2 — CID 164658802

IUPAC1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccn(CC3CC=CC3)n2)OC1(C)C
InChIInChI=1S/C15H23BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-10-18(17-13)11-12-7-5-6-8-12/h5-6,9-10,12H,7-8,11H2,1-4H3
InChIKeyOBSALEJPFWIGSG-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.15
Rot. Bonds3

About 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 164658802) has the molecular formula C15H23BN2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID164658802
Molecular FormulaC15H23BN2O2
Molecular Weight274.17 g/mol
Exact Mass274.19
IUPAC Name1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccn(CC3CC=CC3)n2)OC1(C)C
InChIInChI=1S/C15H23BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-10-18(17-13)11-12-7-5-6-8-12/h5-6,9-10,12H,7-8,11H2,1-4H3
InChIKeyOBSALEJPFWIGSG-UHFFFAOYSA-N
XLogP2.15
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bicyclo[4.1.0]heptanylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164649337
1-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 59325399
tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 154791970
(2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
CID 66995079
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 86280177
1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 134129804
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257
2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 175525444
1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3-propan-2-ylpyrazole
CID 163384455
2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 172644498

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 164658802) is 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2ccn(CC3CC=CC3)n2)OC1(C)C.
What is the InChIKey of 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is OBSALEJPFWIGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-10-18(17-13)11-12-7-5-6-8-12/h5-6,9-10,12H,7-8,11H2,1-4H3.
What are the key properties of 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 274.17 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopent-3-en-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 164658802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).