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126068-31-3 | 1H-Pyrazole-3-carboxylic acid, 1-(2,4-dichlorophenyl)-5-(1-methylethyl)-
CAS No: 126068-31-3 Catalog No: AG000R2T MDL No:
Product Description
Catalog Number:
AG000R2T
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 1-(2,4-dichlorophenyl)-5-(1-methylethyl)-
CAS Number:
126068-31-3
Molecular Formula:
C13H12Cl2N2O2
Molecular Weight:
299.1526
IUPAC Name:
1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C13H12Cl2N2O2/c1-7(2)12-6-10(13(18)19)16-17(12)11-4-3-8(14)5-9(11)15/h3-7H,1-2H3,(H,18,19)
InChI Key:
MQPLQJSDTDAHBC-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)Cl)n1nc(cc1C(C)C)C(=O)O
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.028g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.151g/mol
Monoisotopic Mass:
298.028g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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