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

C22H21ClN4O2 — CID 161017507

IUPAC(7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)cc(C)n1
InChIInChI=1S/C22H21ClN4O2/c1-13-8-16(9-14(2)25-13)20(28)10-17-11-24-27-15(3)12-26(22(29)21(17)27)19-6-4-18(23)5-7-19/h4-9,11,15H,10,12H2,1-3H3/t15-/m0/s1
InChIKeyZPOFSPJEUGTABB-HNNXBMFYSA-N
MW408.89 g/mol
LogP4.20
Rot. Bonds4

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

(7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 161017507) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is (7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID161017507
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name(7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)cc(C)n1
InChIInChI=1S/C22H21ClN4O2/c1-13-8-16(9-14(2)25-13)20(28)10-17-11-24-27-15(3)12-26(22(29)21(17)27)19-6-4-18(23)5-7-19/h4-9,11,15H,10,12H2,1-3H3/t15-/m0/s1
InChIKeyZPOFSPJEUGTABB-HNNXBMFYSA-N
XLogP4.20
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (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) is (7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1cc(C(=O)Cc2cnn3c2C(=O)N(c2ccc(Cl)cc2)C[C@@H]3C)cc(C)n1.
What is the InChIKey of (7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is ZPOFSPJEUGTABB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-13-8-16(9-14(2)25-13)20(28)10-17-11-24-27-15(3)12-26(22(29)21(17)27)19-6-4-18(23)5-7-19/h4-9,11,15H,10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of (7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-5-(4-chlorophenyl)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 408.89 g/mol, XLogP of 4.20, 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)-3-[2-(2,6-dimethyl-4-pyridinyl)-2-oxoethyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 161017507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).