[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

C18H19N3O3S — CID 91777329

IUPAC[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCn3nc(C(O)CO)cc3C2)sc2ccccc12
InChIInChI=1S/C18H19N3O3S/c1-11-13-4-2-3-5-16(13)25-17(11)18(24)20-6-7-21-12(9-20)8-14(19-21)15(23)10-22/h2-5,8,15,22-23H,6-7,9-10H2,1H3
InChIKeyFKGYDONCZNHLCH-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.09
Rot. Bonds3

About [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 91777329) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID91777329
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCn3nc(C(O)CO)cc3C2)sc2ccccc12
InChIInChI=1S/C18H19N3O3S/c1-11-13-4-2-3-5-16(13)25-17(11)18(24)20-6-7-21-12(9-20)8-14(19-21)15(23)10-22/h2-5,8,15,22-23H,6-7,9-10H2,1H3
InChIKeyFKGYDONCZNHLCH-UHFFFAOYSA-N
XLogP2.09
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (CID 91777329) is [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CCn3nc(C(O)CO)cc3C2)sc2ccccc12.
What is the InChIKey of [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is FKGYDONCZNHLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11-13-4-2-3-5-16(13)25-17(11)18(24)20-6-7-21-12(9-20)8-14(19-21)15(23)10-22/h2-5,8,15,22-23H,6-7,9-10H2,1H3.
What are the key properties of [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 357.44 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 91777329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).