[2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

C14H18N4O2S2 — CID 90649841

IUPAC[2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCCC(O)c1cc2n(n1)CCN(C(=O)c1csc(SC)n1)C2
InChIInChI=1S/C14H18N4O2S2/c1-3-12(19)10-6-9-7-17(4-5-18(9)16-10)13(20)11-8-22-14(15-11)21-2/h6,8,12,19H,3-5,7H2,1-2H3
InChIKeyBFIIKLDBWUXCBH-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.16
Rot. Bonds4

About [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

[2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (PubChem CID 90649841) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
PubChem CID90649841
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name[2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCCC(O)c1cc2n(n1)CCN(C(=O)c1csc(SC)n1)C2
InChIInChI=1S/C14H18N4O2S2/c1-3-12(19)10-6-9-7-17(4-5-18(9)16-10)13(20)11-8-22-14(15-11)21-2/h6,8,12,19H,3-5,7H2,1-2H3
InChIKeyBFIIKLDBWUXCBH-UHFFFAOYSA-N
XLogP2.16
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (CID 90649841) is [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is CCC(O)c1cc2n(n1)CCN(C(=O)c1csc(SC)n1)C2.
What is the InChIKey of [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The InChIKey is BFIIKLDBWUXCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-3-12(19)10-6-9-7-17(4-5-18(9)16-10)13(20)11-8-22-14(15-11)21-2/h6,8,12,19H,3-5,7H2,1-2H3.
What are the key properties of [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
[2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone has a molecular weight of 338.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 90649841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).