2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide

C25H29ClN4O3 — CID 73327670

IUPAC2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCCCCOc1ccc(C2CC3C(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C=CN3N2)cc1
InChIInChI=1S/C25H29ClN4O3/c1-3-4-13-33-20-9-6-18(7-10-20)22-15-23-25(32)29(11-12-30(23)28-22)16-24(31)27-19-8-5-17(2)21(26)14-19/h5-12,14,22-23,28H,3-4,13,15-16H2,1-2H3,(H,27,31)
InChIKeyUWRIOVQEFVZKDA-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.40
Rot. Bonds8

About 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide

2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 73327670) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID73327670
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCCCCOc1ccc(C2CC3C(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C=CN3N2)cc1
InChIInChI=1S/C25H29ClN4O3/c1-3-4-13-33-20-9-6-18(7-10-20)22-15-23-25(32)29(11-12-30(23)28-22)16-24(31)27-19-8-5-17(2)21(26)14-19/h5-12,14,22-23,28H,3-4,13,15-16H2,1-2H3,(H,27,31)
InChIKeyUWRIOVQEFVZKDA-UHFFFAOYSA-N
XLogP4.40
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73338614
N-(4-fluorophenyl)-2-[2-(4-methoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 84822184
2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 73340812
N-(3-methylphenyl)-2-[2-(4-methylphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73338587
2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 73340853
N-(3-methoxyphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340652
N-(3-methylphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340645
ethyl 4-[[2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
CID 75550520
2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156589756
N-(3-chloro-4-methylphenyl)-2-(3-hexoxyphenoxy)acetamide
CID 4733300
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73340843

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 73327670) is 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide is CCCCOc1ccc(C2CC3C(=O)N(CC(=O)Nc4ccc(C)c(Cl)c4)C=CN3N2)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is UWRIOVQEFVZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-3-4-13-33-20-9-6-18(7-10-20)22-15-23-25(32)29(11-12-30(23)28-22)16-24(31)27-19-8-5-17(2)21(26)14-19/h5-12,14,22-23,28H,3-4,13,15-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 468.99 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 73327670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).