tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate

C20H26FN3O2 — CID 123571686

IUPACtert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C(C)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C20H26FN3O2/c1-7-8-17(19(25)26-20(4,5)6)13(2)18-12-24(23-14(18)3)16-9-15(21)10-22-11-16/h7,9-13,17H,1,8H2,2-6H3
InChIKeyQRGJWNVKZKKPAW-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate

tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate (PubChem CID 123571686) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate
PubChem CID123571686
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nametert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C(C)c1cn(-c2cncc(F)c2)nc1C
InChIInChI=1S/C20H26FN3O2/c1-7-8-17(19(25)26-20(4,5)6)13(2)18-12-24(23-14(18)3)16-9-15(21)10-22-11-16/h7,9-13,17H,1,8H2,2-6H3
InChIKeyQRGJWNVKZKKPAW-UHFFFAOYSA-N
XLogP4.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate?
The IUPAC name of tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate (CID 123571686) is tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate.
What is the SMILES notation for tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate?
The canonical SMILES for tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate is C=CCC(C(=O)OC(C)(C)C)C(C)c1cn(-c2cncc(F)c2)nc1C.
What is the InChIKey of tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate?
The InChIKey is QRGJWNVKZKKPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-7-8-17(19(25)26-20(4,5)6)13(2)18-12-24(23-14(18)3)16-9-15(21)10-22-11-16/h7,9-13,17H,1,8H2,2-6H3.
What are the key properties of tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate?
tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate has a molecular weight of 359.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]ethyl]pent-4-enoate is sourced from PubChem (CID 123571686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).