2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide

C21H20ClFN4O2 — CID 73340865

IUPAC2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN1C=CN2NC(c3ccc(Cl)cc3)CC2C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN4O2/c22-16-5-3-15(4-6-16)18-11-19-21(29)26(9-10-27(19)25-18)13-20(28)24-12-14-1-7-17(23)8-2-14/h1-10,18-19,25H,11-13H2,(H,24,28)
InChIKeyBFKCAVOBQBODJV-UHFFFAOYSA-N
MW414.87 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 73340865) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID73340865
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN1C=CN2NC(c3ccc(Cl)cc3)CC2C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H20ClFN4O2/c22-16-5-3-15(4-6-16)18-11-19-21(29)26(9-10-27(19)25-18)13-20(28)24-12-14-1-7-17(23)8-2-14/h1-10,18-19,25H,11-13H2,(H,24,28)
InChIKeyBFKCAVOBQBODJV-UHFFFAOYSA-N
XLogP2.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 73340865) is 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN1C=CN2NC(c3ccc(Cl)cc3)CC2C1=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is BFKCAVOBQBODJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c22-16-5-3-15(4-6-16)18-11-19-21(29)26(9-10-27(19)25-18)13-20(28)24-12-14-1-7-17(23)8-2-14/h1-10,18-19,25H,11-13H2,(H,24,28).
What are the key properties of 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 414.87 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 73340865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).