tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate

C19H21ClF3N3O3 — CID 134398986

IUPACtert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl
InChIInChI=1S/C19H21ClF3N3O3/c1-17(2,3)29-16(27)12-5-6-13(24-15(12)20)26-10-7-14(25-26)28-11-18(8-4-9-18)19(21,22)23/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyPMRBOARPEFMYKU-UHFFFAOYSA-N
MW431.84 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate

tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 134398986) has the molecular formula C19H21ClF3N3O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID134398986
Molecular FormulaC19H21ClF3N3O3
Molecular Weight431.84 g/mol
Exact Mass431.12
IUPAC Nametert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl
InChIInChI=1S/C19H21ClF3N3O3/c1-17(2,3)29-16(27)12-5-6-13(24-15(12)20)26-10-7-14(25-26)28-11-18(8-4-9-18)19(21,22)23/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyPMRBOARPEFMYKU-UHFFFAOYSA-N
XLogP4.99
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 54.99
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-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate (CID 134398986) is tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CCC3)n2)nc1Cl.
What is the InChIKey of tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is PMRBOARPEFMYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O3/c1-17(2,3)29-16(27)12-5-6-13(24-15(12)20)26-10-7-14(25-26)28-11-18(8-4-9-18)19(21,22)23/h5-7,10H,4,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate?
tert-butyl 2-chloro-6-[3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 431.84 g/mol, XLogP of 4.99, 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-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134398986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).