2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole

C14H20BN3O2S — CID 125449128

IUPAC2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole
SMILESCCn1nc(-c2nccs2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BN3O2S/c1-6-18-11(9-10(17-18)12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3
InChIKeyCNOODEAUHJTXNF-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.33
Rot. Bonds3

About 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole

2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole (PubChem CID 125449128) has the molecular formula C14H20BN3O2S and a molecular weight of 305.21 g/mol. Its IUPAC name is 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole
PubChem CID125449128
Molecular FormulaC14H20BN3O2S
Molecular Weight305.21 g/mol
Exact Mass305.14
IUPAC Name2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole
SMILESCCn1nc(-c2nccs2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BN3O2S/c1-6-18-11(9-10(17-18)12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3
InChIKeyCNOODEAUHJTXNF-UHFFFAOYSA-N
XLogP2.33
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole (CID 125449128) is 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole is CCn1nc(-c2nccs2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole?
The InChIKey is CNOODEAUHJTXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O2S/c1-6-18-11(9-10(17-18)12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15/h7-9H,6H2,1-5H3.
What are the key properties of 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole?
2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole has a molecular weight of 305.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 125449128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).