(7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C21H21FN4O3 — CID 125128811

IUPAC(7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(CN[C@H]2CNC(=O)c3cc(-c4ccc(F)cc4)nn32)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-28-18-8-3-13(9-19(18)29-2)11-23-20-12-24-21(27)17-10-16(25-26(17)20)14-4-6-15(22)7-5-14/h3-10,20,23H,11-12H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyXEQWDEOKWNHRRZ-HXUWFJFHSA-N
MW396.42 g/mol
LogP2.74
Rot. Bonds6

About (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

(7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 125128811) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID125128811
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(CN[C@H]2CNC(=O)c3cc(-c4ccc(F)cc4)nn32)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-28-18-8-3-13(9-19(18)29-2)11-23-20-12-24-21(27)17-10-16(25-26(17)20)14-4-6-15(22)7-5-14/h3-10,20,23H,11-12H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyXEQWDEOKWNHRRZ-HXUWFJFHSA-N
XLogP2.74
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-2-(4-chlorophenyl)-7-[(3,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125126957
(7S)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125128249
7-[(2-methoxyphenyl)methylamino]-2-(4-methylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 91888513
(7R)-7-[(2,5-difluorophenyl)methylamino]-2-(3-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125128702
(7S)-7-[(2,5-difluorophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 99741833
(7S)-7-[(2-chlorophenyl)methylamino]-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125128220
(7S)-7-[(3-bromophenyl)methylamino]-2-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 99741825
7-[(4-methoxyphenyl)methylamino]-2-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 91888542
(7S)-2-(4-methylphenyl)-7-(3-phenylpropylamino)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125127238
(7R)-2-phenyl-7-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 99741830
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole
CID 19587583

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 125128811) is (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1ccc(CN[C@H]2CNC(=O)c3cc(-c4ccc(F)cc4)nn32)cc1OC.
What is the InChIKey of (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is XEQWDEOKWNHRRZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-28-18-8-3-13(9-19(18)29-2)11-23-20-12-24-21(27)17-10-16(25-26(17)20)14-4-6-15(22)7-5-14/h3-10,20,23H,11-12H2,1-2H3,(H,24,27)/t20-/m1/s1.
What are the key properties of (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
(7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 396.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 125128811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).