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1141-70-4 | 1H-Pyrazole-5-carboxylic acid, 3-methyl-1-(phenylmethyl)-
CAS No: 1141-70-4 Catalog No: AG000AL5 MDL No:MFCD01693537
Product Description
Catalog Number:
AG000AL5
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 3-methyl-1-(phenylmethyl)-
CAS Number:
1141-70-4
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD01693537
IUPAC Name:
2-benzyl-5-methylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C12H12N2O2/c1-9-7-11(12(15)16)14(13-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChI Key:
JJADNHRPPVETTB-UHFFFAOYSA-N
SMILES:
Cc1nn(c(c1)C(=O)O)Cc1ccccc1
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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