2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol

C18H23N3O3S — CID 90648837

IUPAC2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol
SMILESCS(=O)(=O)CC(O)c1cc2n(n1)CCN(C/C=C/c1ccccc1)C2
InChIInChI=1S/C18H23N3O3S/c1-25(23,24)14-18(22)17-12-16-13-20(10-11-21(16)19-17)9-5-8-15-6-3-2-4-7-15/h2-8,12,18,22H,9-11,13-14H2,1H3/b8-5+
InChIKeyPIESTVJYQYECQE-VMPITWQZSA-N
MW361.47 g/mol
LogP1.49
Rot. Bonds6

About 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol

2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol (PubChem CID 90648837) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol.

Molecular Properties

Compound Name2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol
PubChem CID90648837
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol
SMILESCS(=O)(=O)CC(O)c1cc2n(n1)CCN(C/C=C/c1ccccc1)C2
InChIInChI=1S/C18H23N3O3S/c1-25(23,24)14-18(22)17-12-16-13-20(10-11-21(16)19-17)9-5-8-15-6-3-2-4-7-15/h2-8,12,18,22H,9-11,13-14H2,1H3/b8-5+
InChIKeyPIESTVJYQYECQE-VMPITWQZSA-N
XLogP1.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol?
The IUPAC name of 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol (CID 90648837) is 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol.
What is the SMILES notation for 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol?
The canonical SMILES for 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol is CS(=O)(=O)CC(O)c1cc2n(n1)CCN(C/C=C/c1ccccc1)C2.
What is the InChIKey of 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol?
The InChIKey is PIESTVJYQYECQE-VMPITWQZSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-25(23,24)14-18(22)17-12-16-13-20(10-11-21(16)19-17)9-5-8-15-6-3-2-4-7-15/h2-8,12,18,22H,9-11,13-14H2,1H3/b8-5+.
What are the key properties of 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol?
2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol has a molecular weight of 361.47 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol is sourced from PubChem (CID 90648837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).