(5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

C20H21N3O2S — CID 90649055

IUPAC(5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESCCc1ccc(C(=O)N2CCn3nc(C(O)c4ccccc4)cc3C2)s1
InChIInChI=1S/C20H21N3O2S/c1-2-16-8-9-18(26-16)20(25)22-10-11-23-15(13-22)12-17(21-23)19(24)14-6-4-3-5-7-14/h3-9,12,19,24H,2,10-11,13H2,1H3
InChIKeyCDJCJYKIUUSDSS-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.24
Rot. Bonds4

About (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

(5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (PubChem CID 90649055) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.

Molecular Properties

Compound Name(5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
PubChem CID90649055
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESCCc1ccc(C(=O)N2CCn3nc(C(O)c4ccccc4)cc3C2)s1
InChIInChI=1S/C20H21N3O2S/c1-2-16-8-9-18(26-16)20(25)22-10-11-23-15(13-22)12-17(21-23)19(24)14-6-4-3-5-7-14/h3-9,12,19,24H,2,10-11,13H2,1H3
InChIKeyCDJCJYKIUUSDSS-UHFFFAOYSA-N
XLogP3.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The IUPAC name of (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (CID 90649055) is (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.
What is the SMILES notation for (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The canonical SMILES for (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is CCc1ccc(C(=O)N2CCn3nc(C(O)c4ccccc4)cc3C2)s1.
What is the InChIKey of (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The InChIKey is CDJCJYKIUUSDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-2-16-8-9-18(26-16)20(25)22-10-11-23-15(13-22)12-17(21-23)19(24)14-6-4-3-5-7-14/h3-9,12,19,24H,2,10-11,13H2,1H3.
What are the key properties of (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
(5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone has a molecular weight of 367.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-2-yl)-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is sourced from PubChem (CID 90649055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).