4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile

C21H17FN4O2 — CID 122190327

IUPAC4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile
SMILESC[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C#N)cc3)nn21
InChIInChI=1S/C21H17FN4O2/c1-14-12-25(18-6-4-16(22)5-7-18)21(27)20-10-17(24-26(14)20)13-28-19-8-2-15(11-23)3-9-19/h2-10,14H,12-13H2,1H3/t14-/m1/s1
InChIKeySXIOMOGBYDDZES-CQSZACIVSA-N
MW376.39 g/mol
LogP3.69
Rot. Bonds4

About 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile

4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile (PubChem CID 122190327) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile
PubChem CID122190327
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile
SMILESC[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C#N)cc3)nn21
InChIInChI=1S/C21H17FN4O2/c1-14-12-25(18-6-4-16(22)5-7-18)21(27)20-10-17(24-26(14)20)13-28-19-8-2-15(11-23)3-9-19/h2-10,14H,12-13H2,1H3/t14-/m1/s1
InChIKeySXIOMOGBYDDZES-CQSZACIVSA-N
XLogP3.69
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonitrile
CID 135309066
N-cyclopropyl-5-(4-methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 3780243
N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 9867783
1-Cyclohexyl-3-ethyl-6-(3-methoxyphenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 10689417
5-(4-fluorophenyl)-2-(p-tolyloxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 57410027
5-(2,4-difluoro-phenyl)-2-phenoxymethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 57411802
5-(2-Fluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973795
5-(3,4-Difluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973817
5-(4-Methylphenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973913
5-(4-Methoxyphenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974041
2-[(4-Fluorophenoxy)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974346
5-(3-Fluorophenyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974464

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile (CID 122190327) is 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile is C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(C#N)cc3)nn21.
What is the InChIKey of 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile?
The InChIKey is SXIOMOGBYDDZES-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-14-12-25(18-6-4-16(22)5-7-18)21(27)20-10-17(24-26(14)20)13-28-19-8-2-15(11-23)3-9-19/h2-10,14H,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile?
4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile has a molecular weight of 376.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-5-(4-fluorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 122190327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).