tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine

C18H35FN4O5 — CID 145256896

IUPACtert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine
SMILESCC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCO)c1F.CN
InChIInChI=1S/C15H24FN3O5.C2H6.CH5N/c1-14(2,3)23-12(21)19(13(22)24-15(4,5)6)10-9-17-18(7-8-20)11(10)16;2*1-2/h9,20H,7-8H2,1-6H3;1-2H3;2H2,1H3
InChIKeyXLTMSKBWYNYMDJ-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine

tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine (PubChem CID 145256896) has the molecular formula C18H35FN4O5 and a molecular weight of 406.50 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine
PubChem CID145256896
Molecular FormulaC18H35FN4O5
Molecular Weight406.50 g/mol
Exact Mass406.26
IUPAC Nametert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine
SMILESCC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCO)c1F.CN
InChIInChI=1S/C15H24FN3O5.C2H6.CH5N/c1-14(2,3)23-12(21)19(13(22)24-15(4,5)6)10-9-17-18(7-8-20)11(10)16;2*1-2/h9,20H,7-8H2,1-6H3;1-2H3;2H2,1H3
InChIKeyXLTMSKBWYNYMDJ-UHFFFAOYSA-N
XLogP3.29
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate
CID 126593594
tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126593595
2-[5-Fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate
CID 145256883
tert-butyl N-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]carbamate
CID 102538354
Tert-butyl (2-hydroxyethyl)(1-methyl-1H-pyrazol-4-yl)carbamate
CID 131183667
tert-butyl N-[(2S)-3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]carbamate
CID 132092859
tert-butyl N-[2-[2-[2-[2-[2-(4-aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138694923
2-[2-[2-[2-[2-(4-Aminopyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid
CID 138695957
ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane
CID 145256882
tert-butyl N-[1-(3-aminopropyl)pyrazol-4-yl]-N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate
CID 178767988
Tert-butyl 4-[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]piperazine-1-carboxylate
CID 104933478
tert-butyl N-{1-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-1H-pyrazol-4-yl}carbamate
CID 165698632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine?
The IUPAC name of tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine (CID 145256896) is tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine.
What is the SMILES notation for tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine?
The canonical SMILES for tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine is CC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCO)c1F.CN.
What is the InChIKey of tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine?
The InChIKey is XLTMSKBWYNYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O5.C2H6.CH5N/c1-14(2,3)23-12(21)19(13(22)24-15(4,5)6)10-9-17-18(7-8-20)11(10)16;2*1-2/h9,20H,7-8H2,1-6H3;1-2H3;2H2,1H3.
What are the key properties of tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine?
tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine has a molecular weight of 406.50 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine is sourced from PubChem (CID 145256896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).