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139130-96-4 | 1H-Pyrazole-5-carboxylic acid, 1,3-bis(triphenylmethyl)-, methyl ester
CAS No: 139130-96-4 Catalog No: AG001ADD MDL No:
Product Description
Catalog Number:
AG001ADD
Chemical Name:
1H-Pyrazole-5-carboxylic acid, 1,3-bis(triphenylmethyl)-, methyl ester
CAS Number:
139130-96-4
Molecular Formula:
C43H34N2O2
Molecular Weight:
610.7423
IUPAC Name:
methyl 2,5-ditritylpyrazole-3-carboxylate
InChI:
InChI=1S/C43H34N2O2/c1-47-41(46)39-32-40(42(33-20-8-2-9-21-33,34-22-10-3-11-23-34)35-24-12-4-13-25-35)44-45(39)43(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-32H,1H3
InChI Key:
GPCWOFDXOXHVNW-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(nn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Properties
Complexity:
869
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
610.262g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
610.757g/mol
Monoisotopic Mass:
610.262g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.3
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