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

C21H29BN2O3 — CID 169231053

IUPAC3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C2CCCCO2)c(-c2ccccc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H29BN2O3/c1-15-18(22-26-20(2,3)21(4,5)27-22)19(16-11-7-6-8-12-16)24(23-15)17-13-9-10-14-25-17/h6-8,11-12,17H,9-10,13-14H2,1-5H3
InChIKeyUSIXANCRTKJUNL-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.86
Rot. Bonds3

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

3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 169231053) has the molecular formula C21H29BN2O3 and a molecular weight of 368.29 g/mol. Its IUPAC name is 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID169231053
Molecular FormulaC21H29BN2O3
Molecular Weight368.29 g/mol
Exact Mass368.23
IUPAC Name3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C2CCCCO2)c(-c2ccccc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H29BN2O3/c1-15-18(22-26-20(2,3)21(4,5)27-22)19(16-11-7-6-8-12-16)24(23-15)17-13-9-10-14-25-17/h6-8,11-12,17H,9-10,13-14H2,1-5H3
InChIKeyUSIXANCRTKJUNL-UHFFFAOYSA-N
XLogP3.86
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.86
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-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 168868978
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane
CID 158976029
5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164534746
1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59276241
5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
CID 164535354
1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 99865061
1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 101449994
5-bromo-1-(oxan-2-yl)-3-phenylpyrazole
CID 142770509
5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 169045015
1-(oxan-2-yl)-3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 171465867

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 169231053) is 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(C2CCCCO2)c(-c2ccccc2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is USIXANCRTKJUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O3/c1-15-18(22-26-20(2,3)21(4,5)27-22)19(16-11-7-6-8-12-16)24(23-15)17-13-9-10-14-25-17/h6-8,11-12,17H,9-10,13-14H2,1-5H3.
What are the key properties of 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 368.29 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-2-yl)-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 169231053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).