tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H32FN3O6 — CID 126593591

IUPACtert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC2CCCCO2)c1F
InChIInChI=1S/C20H32FN3O6/c1-19(2,3)29-17(25)24(18(26)30-20(4,5)6)14-13-22-23(16(14)21)10-12-28-15-9-7-8-11-27-15/h13,15H,7-12H2,1-6H3
InChIKeyQHPODMYSEGRJQF-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 126593591) has the molecular formula C20H32FN3O6 and a molecular weight of 429.49 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID126593591
Molecular FormulaC20H32FN3O6
Molecular Weight429.49 g/mol
Exact Mass429.23
IUPAC Nametert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC2CCCCO2)c1F
InChIInChI=1S/C20H32FN3O6/c1-19(2,3)29-17(25)24(18(26)30-20(4,5)6)14-13-22-23(16(14)21)10-12-28-15-9-7-8-11-27-15/h13,15H,7-12H2,1-6H3
InChIKeyQHPODMYSEGRJQF-UHFFFAOYSA-N
XLogP4.24
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 126593591) is tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC2CCCCO2)c1F.
What is the InChIKey of tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QHPODMYSEGRJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O6/c1-19(2,3)29-17(25)24(18(26)30-20(4,5)6)14-13-22-23(16(14)21)10-12-28-15-9-7-8-11-27-15/h13,15H,7-12H2,1-6H3.
What are the key properties of tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 429.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 126593591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).