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Home > Nitro Compounds > 101721-59-9
101721-59-9 | 3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-(4-nitrophenyl)thiourea
CAS No: 101721-59-9 Catalog No: AG00ITHY MDL No:MFCD01567589
Product Description
Catalog Number:
AG00ITHY
Chemical Name:
3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-(4-nitrophenyl)thiourea
CAS Number:
101721-59-9
Molecular Formula:
C18H17N5O3S
Molecular Weight:
383.4243
MDL Number:
MFCD01567589
IUPAC Name:
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitrophenyl)thiourea
InChI:
InChI=1S/C18H17N5O3S/c1-12-16(17(24)22(21(12)2)14-6-4-3-5-7-14)20-18(27)19-13-8-10-15(11-9-13)23(25)26/h3-11H,1-2H3,(H2,19,20,27)
InChI Key:
JJVIWDDRURYYII-UHFFFAOYSA-N
SMILES:
S=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)Nc1ccc(cc1)[N+](=O)[O-]
NSC Number:
693339
Properties
Complexity:
633
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.105g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
383.426g/mol
Monoisotopic Mass:
383.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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