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306936-95-8 | 1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[(3-methylphenyl)methyl]-, ethyl ester
CAS No: 306936-95-8 Catalog No: AG0030YH MDL No:MFCD01571360
Product Description
Catalog Number:
AG0030YH
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-[(3-methylphenyl)methyl]-, ethyl ester
CAS Number:
306936-95-8
Molecular Formula:
C18H24N2O2
Molecular Weight:
300.3954
MDL Number:
MFCD01571360
IUPAC Name:
ethyl 5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazole-3-carboxylate
InChI:
InChI=1S/C18H24N2O2/c1-6-22-17(21)15-11-16(18(3,4)5)19-20(15)12-14-9-7-8-13(2)10-14/h7-11H,6,12H2,1-5H3
InChI Key:
NAILUNOYAKADCU-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(nn1Cc1cccc(c1)C)C(C)(C)C
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.184g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
300.402g/mol
Monoisotopic Mass:
300.184g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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