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114433-45-3 | 1H-Pyrazole-4-carboxylic acid, 3-amino-5-(propylthio)-
CAS No: 114433-45-3 Catalog No: AG000BBV MDL No:
Product Description
Catalog Number:
AG000BBV
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-amino-5-(propylthio)-
CAS Number:
114433-45-3
Molecular Formula:
C7H11N3O2S
Molecular Weight:
201.2461
IUPAC Name:
5-amino-3-propylsulfanyl-1H-pyrazole-4-carboxylic acid
InChI:
InChI=1S/C7H11N3O2S/c1-2-3-13-6-4(7(11)12)5(8)9-10-6/h2-3H2,1H3,(H,11,12)(H3,8,9,10)
InChI Key:
VXGBDOMKQAZBIU-UHFFFAOYSA-N
SMILES:
CCCSc1c(C(=O)O)c(n[nH]1)N
Properties
Complexity:
191
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.057g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
201.244g/mol
Monoisotopic Mass:
201.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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