tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate

C19H23F4N3O3 — CID 139428711

IUPACtert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(N2C=CC(OCCC3(C(F)(F)F)CC3)N2)nc1F
InChIInChI=1S/C19H23F4N3O3/c1-17(2,3)29-16(27)12-4-5-13(24-15(12)20)26-10-6-14(25-26)28-11-9-18(7-8-18)19(21,22)23/h4-6,10,14,25H,7-9,11H2,1-3H3
InChIKeyUTDADZPDEPNYOI-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate

tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate (PubChem CID 139428711) has the molecular formula C19H23F4N3O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate
PubChem CID139428711
Molecular FormulaC19H23F4N3O3
Molecular Weight417.40 g/mol
Exact Mass417.17
IUPAC Nametert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(N2C=CC(OCCC3(C(F)(F)F)CC3)N2)nc1F
InChIInChI=1S/C19H23F4N3O3/c1-17(2,3)29-16(27)12-4-5-13(24-15(12)20)26-10-6-14(25-26)28-11-9-18(7-8-18)19(21,22)23/h4-6,10,14,25H,7-9,11H2,1-3H3
InChIKeyUTDADZPDEPNYOI-UHFFFAOYSA-N
XLogP4.09
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate (CID 139428711) is tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(N2C=CC(OCCC3(C(F)(F)F)CC3)N2)nc1F.
What is the InChIKey of tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate?
The InChIKey is UTDADZPDEPNYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O3/c1-17(2,3)29-16(27)12-4-5-13(24-15(12)20)26-10-6-14(25-26)28-11-9-18(7-8-18)19(21,22)23/h4-6,10,14,25H,7-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate?
tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate has a molecular weight of 417.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-6-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1,5-dihydropyrazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 139428711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).