3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C11H17BN2O2 — CID 123962210

IUPAC3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESCC1OB(c2cnn3c2CCC3)OC1(C)C
InChIInChI=1S/C11H17BN2O2/c1-8-11(2,3)16-12(15-8)9-7-13-14-6-4-5-10(9)14/h7-8H,4-6H2,1-3H3
InChIKeyXACUPNUZKHEGBR-UHFFFAOYSA-N
MW220.08 g/mol
LogP0.74
Rot. Bonds1

About 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 123962210) has the molecular formula C11H17BN2O2 and a molecular weight of 220.08 g/mol. Its IUPAC name is 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID123962210
Molecular FormulaC11H17BN2O2
Molecular Weight220.08 g/mol
Exact Mass220.14
IUPAC Name3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESCC1OB(c2cnn3c2CCC3)OC1(C)C
InChIInChI=1S/C11H17BN2O2/c1-8-11(2,3)16-12(15-8)9-7-13-14-6-4-5-10(9)14/h7-8H,4-6H2,1-3H3
InChIKeyXACUPNUZKHEGBR-UHFFFAOYSA-N
XLogP0.74
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.08
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 163427439
CID 163427439
3-chloro-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 122129707
ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 144746462
ethane;3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 142324749
[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanamine
CID 71041926
3-propyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 163670178
3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 14145814
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
CID 68704975
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 151601197
4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylboronic acid
CID 66764821
ethane;3-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine
CID 145221540
5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazole
CID 91927727

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 123962210) is 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is CC1OB(c2cnn3c2CCC3)OC1(C)C.
What is the InChIKey of 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is XACUPNUZKHEGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O2/c1-8-11(2,3)16-12(15-8)9-7-13-14-6-4-5-10(9)14/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 220.08 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 123962210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).