tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate

C18H21ClF3N3O3 — CID 134587338

IUPACtert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C18H21ClF3N3O3/c1-16(2,3)28-15(26)11-6-7-12(23-14(11)19)25-9-8-13(24-25)27-10-17(4,5)18(20,21)22/h6-9H,10H2,1-5H3
InChIKeyHNXJOEOOIOBYFJ-UHFFFAOYSA-N
MW419.83 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 134587338) has the molecular formula C18H21ClF3N3O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID134587338
Molecular FormulaC18H21ClF3N3O3
Molecular Weight419.83 g/mol
Exact Mass419.12
IUPAC Nametert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C18H21ClF3N3O3/c1-16(2,3)28-15(26)11-6-7-12(23-14(11)19)25-9-8-13(24-25)27-10-17(4,5)18(20,21)22/h6-9H,10H2,1-5H3
InChIKeyHNXJOEOOIOBYFJ-UHFFFAOYSA-N
XLogP4.84
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.84
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-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate (CID 134587338) is tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl.
What is the InChIKey of tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is HNXJOEOOIOBYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3/c1-16(2,3)28-15(26)11-6-7-12(23-14(11)19)25-9-8-13(24-25)27-10-17(4,5)18(20,21)22/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 419.83 g/mol, XLogP of 4.84, 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-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134587338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).