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306937-00-8 | 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[(3-methylphenyl)methyl]-
CAS No: 306937-00-8 Catalog No: AG0030YD MDL No:MFCD01571366
Product Description
Catalog Number:
AG0030YD
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[(3-methylphenyl)methyl]-
CAS Number:
306937-00-8
Molecular Formula:
C16H20N2O2
Molecular Weight:
272.3422
MDL Number:
MFCD01571366
IUPAC Name:
5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazole-3-carboxylic acid
InChI:
InChI=1S/C16H20N2O2/c1-11-6-5-7-12(8-11)10-18-13(15(19)20)9-14(17-18)16(2,3)4/h5-9H,10H2,1-4H3,(H,19,20)
InChI Key:
GLRZXTWTYLYWEX-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)Cn1nc(cc1C(=O)O)C(C)(C)C
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.152g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
272.348g/mol
Monoisotopic Mass:
272.152g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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