N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide

C17H22N4OS — CID 70786154

IUPACN-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
SMILESCSc1ccccc1CN1CCn2nc(CNC(C)=O)cc2C1
InChIInChI=1S/C17H22N4OS/c1-13(22)18-10-15-9-16-12-20(7-8-21(16)19-15)11-14-5-3-4-6-17(14)23-2/h3-6,9H,7-8,10-12H2,1-2H3,(H,18,22)
InChIKeyOAOUPUSURJTQHT-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.26
Rot. Bonds5

About N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide

N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide (PubChem CID 70786154) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
PubChem CID70786154
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide
SMILESCSc1ccccc1CN1CCn2nc(CNC(C)=O)cc2C1
InChIInChI=1S/C17H22N4OS/c1-13(22)18-10-15-9-16-12-20(7-8-21(16)19-15)11-14-5-3-4-6-17(14)23-2/h3-6,9H,7-8,10-12H2,1-2H3,(H,18,22)
InChIKeyOAOUPUSURJTQHT-UHFFFAOYSA-N
XLogP2.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide (CID 70786154) is N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide is CSc1ccccc1CN1CCn2nc(CNC(C)=O)cc2C1.
What is the InChIKey of N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide?
The InChIKey is OAOUPUSURJTQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13(22)18-10-15-9-16-12-20(7-8-21(16)19-15)11-14-5-3-4-6-17(14)23-2/h3-6,9H,7-8,10-12H2,1-2H3,(H,18,22).
What are the key properties of N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide?
N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide has a molecular weight of 330.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]acetamide is sourced from PubChem (CID 70786154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).