tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate

C13H21N3O2 — CID 177053845

IUPACtert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H]1Cc2ccnn2C1
InChIInChI=1S/C13H21N3O2/c1-5-15(12(17)18-13(2,3)4)11-8-10-6-7-14-16(10)9-11/h6-7,11H,5,8-9H2,1-4H3/t11-/m0/s1
InChIKeyBWYPXMNHBUSGEF-NSHDSACASA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate

tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate (PubChem CID 177053845) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate
PubChem CID177053845
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H]1Cc2ccnn2C1
InChIInChI=1S/C13H21N3O2/c1-5-15(12(17)18-13(2,3)4)11-8-10-6-7-14-16(10)9-11/h6-7,11H,5,8-9H2,1-4H3/t11-/m0/s1
InChIKeyBWYPXMNHBUSGEF-NSHDSACASA-N
XLogP2.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate (CID 177053845) is tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)[C@H]1Cc2ccnn2C1.
What is the InChIKey of tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate?
The InChIKey is BWYPXMNHBUSGEF-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-15(12(17)18-13(2,3)4)11-8-10-6-7-14-16(10)9-11/h6-7,11H,5,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate?
tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate has a molecular weight of 251.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate is sourced from PubChem (CID 177053845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).