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1286716-79-7 | "1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-propyl-1H-pyrazole-4-carboxylic acid"
CAS No: 1286716-79-7 Catalog No: AG01FLUQ MDL No:MFCD22587549
Product Description
Catalog Number:
AG01FLUQ
Chemical Name:
"1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-propyl-1H-pyrazole-4-carboxylic acid"
CAS Number:
1286716-79-7
Molecular Formula:
C13H16N4O3
Molecular Weight:
276.2911
MDL Number:
MFCD22587549
IUPAC Name:
1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-propylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C13H16N4O3/c1-4-5-10-9(12(19)20)6-14-17(10)13-15-8(3)7(2)11(18)16-13/h6H,4-5H2,1-3H3,(H,19,20)(H,15,16,18)
InChI Key:
KNXWIGGFSMCWPV-UHFFFAOYSA-N
SMILES:
CCCc1c(cnn1c1nc(C)c(c(=O)[nH]1)C)C(=O)O
Properties
Complexity:
498
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.122g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
276.296g/mol
Monoisotopic Mass:
276.122g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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