(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide

C13H21BN2O4S — CID 99775691

IUPAC(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCC1(C)OB(c2cnn([C@@H]3CCS(=O)(=O)C3)c2)OC1(C)C
InChIInChI=1S/C13H21BN2O4S/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)11-5-6-21(17,18)9-11/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyIAJQUMAICKULHC-LLVKDONJSA-N
MW312.20 g/mol
LogP0.54
Rot. Bonds2

About (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide

(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 99775691) has the molecular formula C13H21BN2O4S and a molecular weight of 312.20 g/mol. Its IUPAC name is (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID99775691
Molecular FormulaC13H21BN2O4S
Molecular Weight312.20 g/mol
Exact Mass312.13
IUPAC Name(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCC1(C)OB(c2cnn([C@@H]3CCS(=O)(=O)C3)c2)OC1(C)C
InChIInChI=1S/C13H21BN2O4S/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)11-5-6-21(17,18)9-11/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyIAJQUMAICKULHC-LLVKDONJSA-N
XLogP0.54
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 67050635
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-(oxan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66520913
CID 164585973
CID 164585973
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
1-(2,2-dimethylcyclopentyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140824964
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine
CID 67363598
3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
CID 84734851
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)
CID 158230796
2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 53418186
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide (CID 99775691) is (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide is CC1(C)OB(c2cnn([C@@H]3CCS(=O)(=O)C3)c2)OC1(C)C.
What is the InChIKey of (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is IAJQUMAICKULHC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21BN2O4S/c1-12(2)13(3,4)20-14(19-12)10-7-15-16(8-10)11-5-6-21(17,18)9-11/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1.
What are the key properties of (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide?
(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 312.20 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 99775691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).