2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C21H22FN3O3 — CID 75975802

IUPAC2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(C2CC3C(=O)N(Cc4ccc(F)cc4)C=CN3N2)cc1OC
InChIInChI=1S/C21H22FN3O3/c1-27-19-8-5-15(11-20(19)28-2)17-12-18-21(26)24(9-10-25(18)23-17)13-14-3-6-16(22)7-4-14/h3-11,17-18,23H,12-13H2,1-2H3
InChIKeyMTBPDRMIZRDEIX-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.98
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 75975802) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID75975802
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(C2CC3C(=O)N(Cc4ccc(F)cc4)C=CN3N2)cc1OC
InChIInChI=1S/C21H22FN3O3/c1-27-19-8-5-15(11-20(19)28-2)17-12-18-21(26)24(9-10-25(18)23-17)13-14-3-6-16(22)7-4-14/h3-11,17-18,23H,12-13H2,1-2H3
InChIKeyMTBPDRMIZRDEIX-UHFFFAOYSA-N
XLogP2.98
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975803
2-(3,4-dimethoxyphenyl)-5-[(3-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 75975799
2-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 167998544
2-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156591329
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
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
2-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526184
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]benzoate
CID 73340816
2-(4-fluorophenyl)-5-[[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156590816
5-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-(4-fluorophenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156590749
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 73340788
2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526559

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 75975802) is 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is COc1ccc(C2CC3C(=O)N(Cc4ccc(F)cc4)C=CN3N2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is MTBPDRMIZRDEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-27-19-8-5-15(11-20(19)28-2)17-12-18-21(26)24(9-10-25(18)23-17)13-14-3-6-16(22)7-4-14/h3-11,17-18,23H,12-13H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 383.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 75975802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).