ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate

C18H23BFN3O4S — CID 145448726

IUPACethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(C)n2)nn1SF
InChIInChI=1S/C18H23BFN3O4S/c1-7-25-16(24)15-13(19-26-17(3,4)18(5,6)27-19)14(22-23(15)28-20)12-10-8-9-11(2)21-12/h8-10H,7H2,1-6H3
InChIKeyPBCNYGYIRHPLTD-UHFFFAOYSA-N
MW407.28 g/mol
LogP3.11
Rot. Bonds5

About ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate

ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate (PubChem CID 145448726) has the molecular formula C18H23BFN3O4S and a molecular weight of 407.28 g/mol. Its IUPAC name is ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate
PubChem CID145448726
Molecular FormulaC18H23BFN3O4S
Molecular Weight407.28 g/mol
Exact Mass407.15
IUPAC Nameethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(C)n2)nn1SF
InChIInChI=1S/C18H23BFN3O4S/c1-7-25-16(24)15-13(19-26-17(3,4)18(5,6)27-19)14(22-23(15)28-20)12-10-8-9-11(2)21-12/h8-10H,7H2,1-6H3
InChIKeyPBCNYGYIRHPLTD-UHFFFAOYSA-N
XLogP3.11
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate (CID 145448726) is ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate is CCOC(=O)c1c(B2OC(C)(C)C(C)(C)O2)c(-c2cccc(C)n2)nn1SF.
What is the InChIKey of ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate?
The InChIKey is PBCNYGYIRHPLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O4S/c1-7-25-16(24)15-13(19-26-17(3,4)18(5,6)27-19)14(22-23(15)28-20)12-10-8-9-11(2)21-12/h8-10H,7H2,1-6H3.
What are the key properties of ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate?
ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate has a molecular weight of 407.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 145448726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).