4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol

C15H25BN2O4 — CID 77165537

IUPAC4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cnn1C1CC(O)C(O)C1
InChIInChI=1S/C15H25BN2O4/c1-9-11(16-21-14(2,3)15(4,5)22-16)8-17-18(9)10-6-12(19)13(20)7-10/h8,10,12-13,19-20H,6-7H2,1-5H3
InChIKeyRGTSFSBRNBKHPM-UHFFFAOYSA-N
MW308.19 g/mol
LogP0.55
Rot. Bonds2

About 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol

4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol (PubChem CID 77165537) has the molecular formula C15H25BN2O4 and a molecular weight of 308.19 g/mol. Its IUPAC name is 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol
PubChem CID77165537
Molecular FormulaC15H25BN2O4
Molecular Weight308.19 g/mol
Exact Mass308.19
IUPAC Name4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cnn1C1CC(O)C(O)C1
InChIInChI=1S/C15H25BN2O4/c1-9-11(16-21-14(2,3)15(4,5)22-16)8-17-18(9)10-6-12(19)13(20)7-10/h8,10,12-13,19-20H,6-7H2,1-5H3
InChIKeyRGTSFSBRNBKHPM-UHFFFAOYSA-N
XLogP0.55
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]oxysilane
CID 67004079
1-(1-adamantyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140721830
1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 79661557
5-methyl-1-(2-methyloxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171655934
1-(2-ethylbutyl)-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167520076
1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 89498319
tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine
CID 175279359
8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane
CID 168945337
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid
CID 75486722
5-benzyl-7-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one
CID 170635766
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
sodium;hydride;3-methyl-1-(oxetan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 175839339

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol?
The IUPAC name of 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol (CID 77165537) is 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol.
What is the SMILES notation for 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol?
The canonical SMILES for 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol is Cc1c(B2OC(C)(C)C(C)(C)O2)cnn1C1CC(O)C(O)C1.
What is the InChIKey of 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol?
The InChIKey is RGTSFSBRNBKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O4/c1-9-11(16-21-14(2,3)15(4,5)22-16)8-17-18(9)10-6-12(19)13(20)7-10/h8,10,12-13,19-20H,6-7H2,1-5H3.
What are the key properties of 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol?
4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol has a molecular weight of 308.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 77165537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).