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

C18H27N3O3 — CID 155343482

IUPACbutyl 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)OCCCC)CC2
InChIInChI=1S/C18H27N3O3/c1-4-7-9-16(22)17-14(6-3)19-21-11-10-20(13-15(17)21)18(23)24-12-8-5-2/h4,6,16,22H,1,3,5,7-13H2,2H3
InChIKeyBHAQAOODEQITFT-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.28
Rot. Bonds8

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

butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 155343482) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID155343482
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namebutyl 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)OCCCC)CC2
InChIInChI=1S/C18H27N3O3/c1-4-7-9-16(22)17-14(6-3)19-21-11-10-20(13-15(17)21)18(23)24-12-8-5-2/h4,6,16,22H,1,3,5,7-13H2,2H3
InChIKeyBHAQAOODEQITFT-UHFFFAOYSA-N
XLogP3.28
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118561350
tert-butyl (5R,12R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylate
CID 155341320
tert-butyl (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylate
CID 155341321
Tert-butyl 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylate
CID 155341631
14-Fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
CID 155343882
tert-butyl (5R,12S)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylate
CID 162767627
(5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
CID 175206086
tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 155341331
tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341427
tert-butyl (6R)-3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341429
tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155343338
14-Hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
CID 155343371

Frequently Asked Questions

What is the IUPAC name of butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 155343482) is 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 butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for 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)OCCCC)CC2.
What is the InChIKey of butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is BHAQAOODEQITFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-7-9-16(22)17-14(6-3)19-21-11-10-20(13-15(17)21)18(23)24-12-8-5-2/h4,6,16,22H,1,3,5,7-13H2,2H3.
What are the key properties of butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
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, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 155343482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).