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1017781-25-7 | 1H-Pyrazole-4-carboxylic acid, 5-[[(1,1-dimethylethoxy)carbonyl]amino]-1-(4-fluorophenyl)-
CAS No: 1017781-25-7 Catalog No: AG0005H0 MDL No:MFCD04115103
Product Description
Catalog Number:
AG0005H0
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 5-[[(1,1-dimethylethoxy)carbonyl]amino]-1-(4-fluorophenyl)-
CAS Number:
1017781-25-7
Molecular Formula:
C15H16FN3O4
Molecular Weight:
321.3036
MDL Number:
MFCD04115103
IUPAC Name:
1-(4-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-4-carboxylic acid
InChI:
InChI=1S/C15H16FN3O4/c1-15(2,3)23-14(22)18-12-11(13(20)21)8-17-19(12)10-6-4-9(16)5-7-10/h4-8H,1-3H3,(H,18,22)(H,20,21)
InChI Key:
GCJDNHIWKCXZLC-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)Nc1c(cnn1c1ccc(cc1)F)C(=O)O
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.112g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
321.308g/mol
Monoisotopic Mass:
321.112g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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