(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone

C15H21N3O2S — CID 131889576

IUPAC(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCSCC2)c2c1CCC(O)C2
InChIInChI=1S/C15H21N3O2S/c1-2-5-18-13-4-3-11(19)10-12(13)14(16-18)15(20)17-6-8-21-9-7-17/h2,11,19H,1,3-10H2
InChIKeyUUPXFQSDXAZBLY-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.11
Rot. Bonds3

About (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone

(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone (PubChem CID 131889576) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
PubChem CID131889576
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCSCC2)c2c1CCC(O)C2
InChIInChI=1S/C15H21N3O2S/c1-2-5-18-13-4-3-11(19)10-12(13)14(16-18)15(20)17-6-8-21-9-7-17/h2,11,19H,1,3-10H2
InChIKeyUUPXFQSDXAZBLY-UHFFFAOYSA-N
XLogP1.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5-hydroxy-1-propyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
CID 131892611
[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163550
[5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45162887
[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26226301
[(5R)-5-[(4-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26225774
[5-[2-(2-fluorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163584
[(5S)-5-[(3-methoxyphenyl)methyl-methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26140233
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
[5-(prop-2-enylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161871
1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
CID 45162099
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone (CID 131889576) is (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone is C=CCn1nc(C(=O)N2CCSCC2)c2c1CCC(O)C2.
What is the InChIKey of (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is UUPXFQSDXAZBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-5-18-13-4-3-11(19)10-12(13)14(16-18)15(20)17-6-8-21-9-7-17/h2,11,19H,1,3-10H2.
What are the key properties of (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone?
(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 307.42 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 131889576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).