2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C19H27BFN3O3 — CID 166473972

IUPAC2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOCCn1nc(C)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)n2)c1C
InChIInChI=1S/C19H27BFN3O3/c1-12-16(13(2)24(23-12)10-11-25-7)15-9-8-14(17(21)22-15)20-26-18(3,4)19(5,6)27-20/h8-9H,10-11H2,1-7H3
InChIKeyRRPRNXQNHQVAHZ-UHFFFAOYSA-N
MW375.25 g/mol
LogP2.65
Rot. Bonds5

About 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 166473972) has the molecular formula C19H27BFN3O3 and a molecular weight of 375.25 g/mol. Its IUPAC name is 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID166473972
Molecular FormulaC19H27BFN3O3
Molecular Weight375.25 g/mol
Exact Mass375.21
IUPAC Name2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOCCn1nc(C)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)n2)c1C
InChIInChI=1S/C19H27BFN3O3/c1-12-16(13(2)24(23-12)10-11-25-7)15-9-8-14(17(21)22-15)20-26-18(3,4)19(5,6)27-20/h8-9H,10-11H2,1-7H3
InChIKeyRRPRNXQNHQVAHZ-UHFFFAOYSA-N
XLogP2.65
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 166473972) is 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COCCn1nc(C)c(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)n2)c1C.
What is the InChIKey of 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is RRPRNXQNHQVAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFN3O3/c1-12-16(13(2)24(23-12)10-11-25-7)15-9-8-14(17(21)22-15)20-26-18(3,4)19(5,6)27-20/h8-9H,10-11H2,1-7H3.
What are the key properties of 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 375.25 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 166473972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).