tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate

C20H23FN4O3 — CID 175479177

IUPACtert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate
SMILESCCOc1cc(-c2ccc(C#N)c(F)c2)nn1C1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H23FN4O3/c1-5-27-18-11-16(13-6-7-14(12-22)15(21)10-13)23-25(18)17-8-9-24(17)19(26)28-20(2,3)4/h6-7,10-11,17H,5,8-9H2,1-4H3
InChIKeyNAMNXIZYTYPVLM-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 175479177) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate
PubChem CID175479177
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate
SMILESCCOc1cc(-c2ccc(C#N)c(F)c2)nn1C1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H23FN4O3/c1-5-27-18-11-16(13-6-7-14(12-22)15(21)10-13)23-25(18)17-8-9-24(17)19(26)28-20(2,3)4/h6-7,10-11,17H,5,8-9H2,1-4H3
InChIKeyNAMNXIZYTYPVLM-UHFFFAOYSA-N
XLogP4.10
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate (CID 175479177) is tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate is CCOc1cc(-c2ccc(C#N)c(F)c2)nn1C1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is NAMNXIZYTYPVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-5-27-18-11-16(13-6-7-14(12-22)15(21)10-13)23-25(18)17-8-9-24(17)19(26)28-20(2,3)4/h6-7,10-11,17H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 175479177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).