3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide

C25H26N4O2S — CID 53332248

IUPAC3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-4-7-20(14-18(17)2)22-15-23-25(31)28(12-13-29(23)27-22)11-10-24(30)26-16-19-5-8-21(32-3)9-6-19/h4-9,12-15H,10-11,16H2,1-3H3,(H,26,30)
InChIKeyLWPMEQVMJUTPSX-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.21
Rot. Bonds7

About 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide

3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide (PubChem CID 53332248) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
PubChem CID53332248
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-4-7-20(14-18(17)2)22-15-23-25(31)28(12-13-29(23)27-22)11-10-24(30)26-16-19-5-8-21(32-3)9-6-19/h4-9,12-15H,10-11,16H2,1-3H3,(H,26,30)
InChIKeyLWPMEQVMJUTPSX-UHFFFAOYSA-N
XLogP4.21
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-propylpropanamide
CID 53332228
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332247
N-benzyl-3-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)propanamide
CID 53152439
N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332363
3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 53332269
N-benzyl-3-[4-oxo-2-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332287
N-[2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-2-(1H-indol-3-yl)acetamide
CID 91892859
3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 95183200
N-[2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-3,4-difluorobenzamide
CID 91892874
3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(3-phenylpropyl)propanamide
CID 53332375
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53334179
2-(3,4-dimethylphenyl)-5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53332845

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide (CID 53332248) is 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide is CSc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)cc1.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The InChIKey is LWPMEQVMJUTPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-4-7-20(14-18(17)2)22-15-23-25(31)28(12-13-29(23)27-22)11-10-24(30)26-16-19-5-8-21(32-3)9-6-19/h4-9,12-15H,10-11,16H2,1-3H3,(H,26,30).
What are the key properties of 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide has a molecular weight of 446.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide is sourced from PubChem (CID 53332248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).