N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide

C27H37N5O3 — CID 68994222

IUPACN-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESCc1cccc(-c2cn3nc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H37N5O3/c1-20-10-8-11-21(16-20)23-18-32-22(26(34)31(23)19-24(33)28-27(2,3)4)17-25(29-32)35-15-9-14-30-12-6-5-7-13-30/h8,10-11,16-18H,5-7,9,12-15,19H2,1-4H3,(H,28,33)
InChIKeyWOHJOLLWARGZRQ-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.64
Rot. Bonds8

About N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide

N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide (PubChem CID 68994222) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide
PubChem CID68994222
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC NameN-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide
SMILESCc1cccc(-c2cn3nc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H37N5O3/c1-20-10-8-11-21(16-20)23-18-32-22(26(34)31(23)19-24(33)28-27(2,3)4)17-25(29-32)35-15-9-14-30-12-6-5-7-13-30/h8,10-11,16-18H,5-7,9,12-15,19H2,1-4H3,(H,28,33)
InChIKeyWOHJOLLWARGZRQ-UHFFFAOYSA-N
XLogP3.64
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide (CID 68994222) is N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide is Cc1cccc(-c2cn3nc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide?
The InChIKey is WOHJOLLWARGZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-20-10-8-11-21(16-20)23-18-32-22(26(34)31(23)19-24(33)28-27(2,3)4)17-25(29-32)35-15-9-14-30-12-6-5-7-13-30/h8,10-11,16-18H,5-7,9,12-15,19H2,1-4H3,(H,28,33).
What are the key properties of N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide?
N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide is sourced from PubChem (CID 68994222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).