(6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C21H20N4O3 — CID 170712858

IUPAC(6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(C(=O)c2ccc(N3C(=O)c4c(N)cnn4C[C@@H]3C)cc2)c1
InChIInChI=1S/C21H20N4O3/c1-13-12-24-19(18(22)11-23-24)21(27)25(13)16-8-6-14(7-9-16)20(26)15-4-3-5-17(10-15)28-2/h3-11,13H,12,22H2,1-2H3/t13-/m0/s1
InChIKeyAFSRMPPSLFRIHS-ZDUSSCGKSA-N
MW376.42 g/mol
LogP2.75
Rot. Bonds4

About (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 170712858) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID170712858
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(C(=O)c2ccc(N3C(=O)c4c(N)cnn4C[C@@H]3C)cc2)c1
InChIInChI=1S/C21H20N4O3/c1-13-12-24-19(18(22)11-23-24)21(27)25(13)16-8-6-14(7-9-16)20(26)15-4-3-5-17(10-15)28-2/h3-11,13H,12,22H2,1-2H3/t13-/m0/s1
InChIKeyAFSRMPPSLFRIHS-ZDUSSCGKSA-N
XLogP2.75
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(6S)-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]carbamate
CID 170713653
ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate
CID 170713407
(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
ethyl (6S)-6-methyl-4-oxo-5-[4-(trifluoromethoxy)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate
CID 170713183
(6R)-5-(4-benzylphenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 170713079
(4-bromophenyl)-(3-methoxyphenyl)methanone
CID 2757032
3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 174207848
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
(3-methoxyphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297098
N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide
CID 174162948
2,3-dihydro-1H-isoindol-5-yl-(3-methoxyphenyl)methanone
CID 116612991
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497

Frequently Asked Questions

What is the IUPAC name of (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 170712858) is (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COc1cccc(C(=O)c2ccc(N3C(=O)c4c(N)cnn4C[C@@H]3C)cc2)c1.
What is the InChIKey of (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is AFSRMPPSLFRIHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-12-24-19(18(22)11-23-24)21(27)25(13)16-8-6-14(7-9-16)20(26)15-4-3-5-17(10-15)28-2/h3-11,13H,12,22H2,1-2H3/t13-/m0/s1.
What are the key properties of (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 376.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-amino-5-[4-(3-methoxybenzoyl)phenyl]-6-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 170712858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).