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313362-05-9 | 1-(1,3-benzothiazol-2-yl)-3-propyl-1H-pyrazol-5-ol
CAS No: 313362-05-9 Catalog No: AG00J85I MDL No:MFCD01471109
Product Description
Catalog Number:
AG00J85I
Chemical Name:
1-(1,3-benzothiazol-2-yl)-3-propyl-1H-pyrazol-5-ol
CAS Number:
313362-05-9
Molecular Formula:
C13H13N3OS
Molecular Weight:
259.3268
MDL Number:
MFCD01471109
IUPAC Name:
2-(1,3-benzothiazol-2-yl)-5-propyl-1H-pyrazol-3-one
InChI:
InChI=1S/C13H13N3OS/c1-2-5-9-8-12(17)16(15-9)13-14-10-6-3-4-7-11(10)18-13/h3-4,6-8,15H,2,5H2,1H3
InChI Key:
BENHOTHZMXSMGT-UHFFFAOYSA-N
SMILES:
CCCc1nn(c(c1)O)c1nc2c(s1)cccc2
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.078g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.327g/mol
Monoisotopic Mass:
259.078g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
73.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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