5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one

C23H23N3O5 — CID 125129049

IUPAC5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(-c2cc3c(=O)n(C[C@@H](O)c4ccc(OC)c(OC)c4)ccn3n2)c1
InChIInChI=1S/C23H23N3O5/c1-29-17-6-4-5-15(11-17)18-13-19-23(28)25(9-10-26(19)24-18)14-20(27)16-7-8-21(30-2)22(12-16)31-3/h4-13,20,27H,14H2,1-3H3/t20-/m1/s1
InChIKeyYVHRYEYIPBTNLC-HXUWFJFHSA-N
MW421.45 g/mol
LogP2.92
Rot. Bonds7

About 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one

5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 125129049) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
PubChem CID125129049
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(-c2cc3c(=O)n(C[C@@H](O)c4ccc(OC)c(OC)c4)ccn3n2)c1
InChIInChI=1S/C23H23N3O5/c1-29-17-6-4-5-15(11-17)18-13-19-23(28)25(9-10-26(19)24-18)14-20(27)16-7-8-21(30-2)22(12-16)31-3/h4-13,20,27H,14H2,1-3H3/t20-/m1/s1
InChIKeyYVHRYEYIPBTNLC-HXUWFJFHSA-N
XLogP2.92
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125128815
5-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125127405
5-ethyl-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 172906425
5-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125125759
2-(4-fluorophenyl)-5-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91889207
2-(3-bromophenyl)-5-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91889267
2-(3,4-dimethylphenyl)-5-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 95104750
5-[2-hydroxy-2-(2,4,5-trimethylphenyl)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889255
2-(3-bromophenyl)-5-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 125127714
5-[(2R)-2-hydroxy-2-(2,4,5-trimethylphenyl)ethyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 125126020
2-(3-bromophenyl)-5-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 125126789
5-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 91889262

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one (CID 125129049) is 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one is COc1cccc(-c2cc3c(=O)n(C[C@@H](O)c4ccc(OC)c(OC)c4)ccn3n2)c1.
What is the InChIKey of 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is YVHRYEYIPBTNLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-29-17-6-4-5-15(11-17)18-13-19-23(28)25(9-10-26(19)24-18)14-20(27)16-7-8-21(30-2)22(12-16)31-3/h4-13,20,27H,14H2,1-3H3/t20-/m1/s1.
What are the key properties of 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one?
5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 421.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 125129049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).