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864685-45-0 | 3H-Pyrazol-3-one,5-(1,1-dimethylethyl)-2,4-dihydro-2-(3-methylbutyl)-
CAS No: 864685-45-0 Catalog No: AG004MQO MDL No:
Product Description
Catalog Number:
AG004MQO
Chemical Name:
3H-Pyrazol-3-one,5-(1,1-dimethylethyl)-2,4-dihydro-2-(3-methylbutyl)-
CAS Number:
864685-45-0
Molecular Formula:
C12H22N2O
Molecular Weight:
210.3159
IUPAC Name:
5-tert-butyl-2-(3-methylbutyl)-4H-pyrazol-3-one
InChI:
InChI=1S/C12H22N2O/c1-9(2)6-7-14-11(15)8-10(13-14)12(3,4)5/h9H,6-8H2,1-5H3
InChI Key:
LWUBOSNXNBQRNO-UHFFFAOYSA-N
SMILES:
CC(CCN1N=C(CC1=O)C(C)(C)C)C
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.173g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
210.321g/mol
Monoisotopic Mass:
210.173g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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