2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C25H42N4O3 — CID 22522296

IUPAC2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCCOCCCN1C(=O)c2cc(C(C)(C)C)nn2CC1(C)C(=O)NC1CCCCCCC1
InChIInChI=1S/C25H42N4O3/c1-6-32-16-12-15-28-22(30)20-17-21(24(2,3)4)27-29(20)18-25(28,5)23(31)26-19-13-10-8-7-9-11-14-19/h17,19H,6-16,18H2,1-5H3,(H,26,31)
InChIKeyWJYOPEOAGAPUKE-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.05
Rot. Bonds7

About 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 22522296) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
PubChem CID22522296
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
SMILESCCOCCCN1C(=O)c2cc(C(C)(C)C)nn2CC1(C)C(=O)NC1CCCCCCC1
InChIInChI=1S/C25H42N4O3/c1-6-32-16-12-15-28-22(30)20-17-21(24(2,3)4)27-29(20)18-25(28,5)23(31)26-19-13-10-8-7-9-11-14-19/h17,19H,6-16,18H2,1-5H3,(H,26,31)
InChIKeyWJYOPEOAGAPUKE-UHFFFAOYSA-N
XLogP4.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclooctyl-5-(3-ethoxypropyl)-2-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 22522429
(6R)-2-tert-butyl-N-cyclohexyl-6-methyl-4-oxo-5-[(4-propoxyphenyl)methyl]-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738770
(6R)-5-benzyl-2-tert-butyl-N-cyclohexyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738731
(6R)-2-tert-butyl-N-cyclohexyl-5-(4-ethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738746
(6R)-2-tert-butyl-N-cyclooctyl-5-(4-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 95063305
2-tert-butyl-N-cyclooctyl-5-(4-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 22522266
(6R)-N-cyclohexyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738905
(6S)-N-cycloheptyl-2-(4-ethylphenyl)-6-methyl-4-oxo-5-(3-propan-2-yloxypropyl)-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739033
(6S)-2-tert-butyl-N-cycloheptyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738865
2-N,6-N-dicyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46279096
(6R)-2-N,6-N-dicyclopentyl-6-methyl-4-oxo-5-propyl-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92744327
(11S)-N-cycloheptyl-10-(3-ethoxypropyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721417

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The IUPAC name of 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 22522296) is 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The canonical SMILES for 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is CCOCCCN1C(=O)c2cc(C(C)(C)C)nn2CC1(C)C(=O)NC1CCCCCCC1.
What is the InChIKey of 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
The InChIKey is WJYOPEOAGAPUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-6-32-16-12-15-28-22(30)20-17-21(24(2,3)4)27-29(20)18-25(28,5)23(31)26-19-13-10-8-7-9-11-14-19/h17,19H,6-16,18H2,1-5H3,(H,26,31).
What are the key properties of 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?
2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-cyclooctyl-5-(3-ethoxypropyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 22522296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).