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1170227-90-3 | 3-[3-(methoxycarbonyl)-1H-pyrazol-1-yl]propanoic acid
CAS No: 1170227-90-3 Catalog No: AG01FJZT MDL No:
Product Description
Catalog Number:
AG01FJZT
Chemical Name:
3-[3-(methoxycarbonyl)-1H-pyrazol-1-yl]propanoic acid
CAS Number:
1170227-90-3
Molecular Formula:
C8H10N2O4
Molecular Weight:
198.1760
IUPAC Name:
3-(3-methoxycarbonylpyrazol-1-yl)propanoic acid
InChI:
InChI=1S/C8H10N2O4/c1-14-8(13)6-2-4-10(9-6)5-3-7(11)12/h2,4H,3,5H2,1H3,(H,11,12)
InChI Key:
RDBOZLSAFJLANE-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccn(n1)CCC(=O)O
Properties
Complexity:
231
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.064g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.178g/mol
Monoisotopic Mass:
198.064g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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