tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate

C19H21ClFN3O3 — CID 134393672

IUPACtert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC34CC(F)(C3)C4)n2)nc1Cl
InChIInChI=1S/C19H21ClFN3O3/c1-17(2,3)27-16(25)12-4-5-13(22-15(12)20)24-7-6-14(23-24)26-11-18-8-19(21,9-18)10-18/h4-7H,8-11H2,1-3H3
InChIKeyDBFRAABAUCJGAV-UHFFFAOYSA-N
MW393.85 g/mol
LogP4.15
Rot. Bonds5

About tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 134393672) has the molecular formula C19H21ClFN3O3 and a molecular weight of 393.85 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID134393672
Molecular FormulaC19H21ClFN3O3
Molecular Weight393.85 g/mol
Exact Mass393.13
IUPAC Nametert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC34CC(F)(C3)C4)n2)nc1Cl
InChIInChI=1S/C19H21ClFN3O3/c1-17(2,3)27-16(25)12-4-5-13(22-15(12)20)24-7-6-14(23-24)26-11-18-8-19(21,9-18)10-18/h4-7H,8-11H2,1-3H3
InChIKeyDBFRAABAUCJGAV-UHFFFAOYSA-N
XLogP4.15
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate (CID 134393672) is tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC34CC(F)(C3)C4)n2)nc1Cl.
What is the InChIKey of tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is DBFRAABAUCJGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3/c1-17(2,3)27-16(25)12-4-5-13(22-15(12)20)24-7-6-14(23-24)26-11-18-8-19(21,9-18)10-18/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 393.85 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134393672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).