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874759-59-8 | Isoquinoline, 1-[5-(1,1-dimethylethyl)-1H-pyrazol-3-yl]-
CAS No: 874759-59-8 Catalog No: AG008CSV MDL No:
Product Description
Catalog Number:
AG008CSV
Chemical Name:
Isoquinoline, 1-[5-(1,1-dimethylethyl)-1H-pyrazol-3-yl]-
CAS Number:
874759-59-8
Molecular Formula:
C16H17N3
Molecular Weight:
251.3263
IUPAC Name:
1-(5-tert-butyl-1H-pyrazol-3-yl)isoquinoline
InChI:
InChI=1S/C16H17N3/c1-16(2,3)14-10-13(18-19-14)15-12-7-5-4-6-11(12)8-9-17-15/h4-10H,1-3H3,(H,18,19)
InChI Key:
IZOVXPOCCPKGHH-UHFFFAOYSA-N
SMILES:
CC(c1[nH]nc(c1)c1nccc2c1cccc2)(C)C
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.142g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.333g/mol
Monoisotopic Mass:
251.142g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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