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10036-72-3 | 1H-Pyrazole-3-carboxylic acid, 1-acetyl-4,5-dihydro-5,5-bis(4-methylphenyl)-, methyl ester
CAS No: 10036-72-3 Catalog No: AG0001Q6 MDL No:
Product Description
Catalog Number:
AG0001Q6
Chemical Name:
1H-Pyrazole-3-carboxylic acid, 1-acetyl-4,5-dihydro-5,5-bis(4-methylphenyl)-, methyl ester
CAS Number:
10036-72-3
Molecular Formula:
C21H22N2O3
Molecular Weight:
350.4110
IUPAC Name:
methyl 1-acetyl-5,5-bis(4-methylphenyl)-4H-pyrazole-3-carboxylate
InChI:
InChI=1S/C21H22N2O3/c1-14-5-9-17(10-6-14)21(18-11-7-15(2)8-12-18)13-19(20(25)26-4)22-23(21)16(3)24/h5-12H,13H2,1-4H3
InChI Key:
QDVNZGNOWKYVIJ-UHFFFAOYSA-N
SMILES:
COC(=O)C1=NN(C(C1)(c1ccc(cc1)C)c1ccc(cc1)C)C(=O)C
NSC Number:
117266
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.163g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.418g/mol
Monoisotopic Mass:
350.163g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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