1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

C17H18N4O2S — CID 118784990

IUPAC1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCCn1nc(CO)c2c1CCN(C(=O)c1ccc3ncsc3c1)C2
InChIInChI=1S/C17H18N4O2S/c1-2-21-15-5-6-20(8-12(15)14(9-22)19-21)17(23)11-3-4-13-16(7-11)24-10-18-13/h3-4,7,10,22H,2,5-6,8-9H2,1H3
InChIKeyFQEVPKRGIDGVBJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.20
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 118784990) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID118784990
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESCCn1nc(CO)c2c1CCN(C(=O)c1ccc3ncsc3c1)C2
InChIInChI=1S/C17H18N4O2S/c1-2-21-15-5-6-20(8-12(15)14(9-22)19-21)17(23)11-3-4-13-16(7-11)24-10-18-13/h3-4,7,10,22H,2,5-6,8-9H2,1H3
InChIKeyFQEVPKRGIDGVBJ-UHFFFAOYSA-N
XLogP2.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (CID 118784990) is 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is CCn1nc(CO)c2c1CCN(C(=O)c1ccc3ncsc3c1)C2.
What is the InChIKey of 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is FQEVPKRGIDGVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-21-15-5-6-20(8-12(15)14(9-22)19-21)17(23)11-3-4-13-16(7-11)24-10-18-13/h3-4,7,10,22H,2,5-6,8-9H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?
1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 342.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 118784990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).