tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C18H27N3O3 — CID 155341331

IUPACtert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC=CCCC(O)c1c(C=C)nn2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H27N3O3/c1-6-8-9-15(22)16-13(7-2)19-21-11-10-20(12-14(16)21)17(23)24-18(3,4)5/h6-7,15,22H,1-2,8-12H2,3-5H3
InChIKeyLNBAZZCXMZVDIV-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 155341331) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID155341331
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC=CCCC(O)c1c(C=C)nn2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H27N3O3/c1-6-8-9-15(22)16-13(7-2)19-21-11-10-20(12-14(16)21)17(23)24-18(3,4)5/h6-7,15,22H,1-2,8-12H2,3-5H3
InChIKeyLNBAZZCXMZVDIV-UHFFFAOYSA-N
XLogP3.28
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 155341331) is tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C=CCCC(O)c1c(C=C)nn2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is LNBAZZCXMZVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-6-8-9-15(22)16-13(7-2)19-21-11-10-20(12-14(16)21)17(23)24-18(3,4)5/h6-7,15,22H,1-2,8-12H2,3-5H3.
What are the key properties of tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 155341331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).