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1171235-93-0 | 5-[(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
CAS No: 1171235-93-0 Catalog No: AG00JDBA MDL No:MFCD12026927
Product Description
Catalog Number:
AG00JDBA
Chemical Name:
5-[(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
CAS Number:
1171235-93-0
Molecular Formula:
C11H11IN2O3
Molecular Weight:
346.1211
MDL Number:
MFCD12026927
IUPAC Name:
5-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
InChI:
InChI=1S/C11H11IN2O3/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5H2,1-2H3,(H,15,16)
InChI Key:
VHPSTOFGNHPMHH-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(o1)Cn1nc(c(c1C)I)C
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.981g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
346.124g/mol
Monoisotopic Mass:
345.981g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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