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514800-77-2 | 3-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-4-METHOXY-BENZALDEHYDE
CAS No: 514800-77-2 Catalog No: AG00DAEN MDL No:MFCD01114924
Product Description
Catalog Number:
AG00DAEN
Chemical Name:
3-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-4-METHOXY-BENZALDEHYDE
CAS Number:
514800-77-2
Molecular Formula:
C14H15N3O4
Molecular Weight:
289.2866
MDL Number:
MFCD01114924
IUPAC Name:
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
InChI:
InChI=1S/C14H15N3O4/c1-9-14(17(19)20)10(2)16(15-9)7-12-6-11(8-18)4-5-13(12)21-3/h4-6,8H,7H2,1-3H3
InChI Key:
LGQORZMQGBSBIF-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1Cn1nc(c(c1C)[N+](=O)[O-])C)C=O
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.106g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
289.291g/mol
Monoisotopic Mass:
289.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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