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1268684-41-8 | 1H-Pyrazole-4-carboxylic acid, 3-iodo-, methyl ester
CAS No: 1268684-41-8 Catalog No: AG000TDO MDL No:MFCD22572311
Product Description
Catalog Number:
AG000TDO
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3-iodo-, methyl ester
CAS Number:
1268684-41-8
Molecular Formula:
C5H5IN2O2
Molecular Weight:
252.0099
MDL Number:
MFCD22572311
IUPAC Name:
methyl 5-iodo-1H-pyrazole-4-carboxylate
InChI:
InChI=1S/C5H5IN2O2/c1-10-5(9)3-2-7-8-4(3)6/h2H,1H3,(H,7,8)
InChI Key:
OAQLNZCSEWCVLQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1c[nH]nc1I
Properties
Complexity:
142
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.94g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.011g/mol
Monoisotopic Mass:
251.94g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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