(7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

C21H21ClN4O2S — CID 159601269

IUPAC(7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCc1cncc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)c1.S
InChIInChI=1S/C21H19ClN4O2.H2S/c1-13-7-15(10-23-9-13)19(27)8-16-11-24-26-14(2)12-25(21(28)20(16)26)18-5-3-17(22)4-6-18;/h3-7,9-11,14H,8,12H2,1-2H3;1H2/t14-;/m0./s1
InChIKeyMLNAEHCQYKTQTH-UQKRIMTDSA-N
MW428.95 g/mol
LogP4.00
Rot. Bonds4

About (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

(7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 159601269) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

Compound Name(7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
PubChem CID159601269
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name(7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCc1cncc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)c1.S
InChIInChI=1S/C21H19ClN4O2.H2S/c1-13-7-15(10-23-9-13)19(27)8-16-11-24-26-14(2)12-25(21(28)20(16)26)18-5-3-17(22)4-6-18;/h3-7,9-11,14H,8,12H2,1-2H3;1H2/t14-;/m0./s1
InChIKeyMLNAEHCQYKTQTH-UQKRIMTDSA-N
XLogP4.00
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 161017507
N-[(7S)-5-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide
CID 118693922
(7S)-5-(3,4-dichlorophenyl)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 159368739
(7S)-7-methyl-5-(4-methylphenyl)-3-(2-oxo-2-pyridin-3-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 159913989
(7S)-3-[2-[2-(benzhydrylideneamino)-6-methyl-4-pyridinyl]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 162193904
(7S)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
CID 159136180
(7S)-3-[2-(6-methoxypyrazin-2-yl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
CID 162059193
(7S)-3-[2-(2-amino-3-pyridinyl)-2-oxoethyl]-5-(4-chloro-3-methylphenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
CID 159215302
(7S)-3-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 157410456
N-[(7S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide
CID 118693752
(7S)-7-methyl-3-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]-5-[3-methyl-4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 157464013
(7S)-5-(4-chlorophenyl)-7-methyl-4-oxo-N-pyrazin-2-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694316

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The IUPAC name of (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 159601269) is (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.
What is the SMILES notation for (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The canonical SMILES for (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is Cc1cncc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)c1.S.
What is the InChIKey of (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The InChIKey is MLNAEHCQYKTQTH-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H19ClN4O2.H2S/c1-13-7-15(10-23-9-13)19(27)8-16-11-24-26-14(2)12-25(21(28)20(16)26)18-5-3-17(22)4-6-18;/h3-7,9-11,14H,8,12H2,1-2H3;1H2/t14-;/m0./s1.
What are the key properties of (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
(7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 428.95 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(4-chlorophenyl)-7-methyl-3-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 159601269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).