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1015846-06-6 | 1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-1-(2-propen-1-yl)-
CAS No: 1015846-06-6 Catalog No: AG0004W2 MDL No:MFCD08691921
Product Description
Catalog Number:
AG0004W2
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-1-(2-propen-1-yl)-
CAS Number:
1015846-06-6
Molecular Formula:
C9H12N2O2
Molecular Weight:
180.2038
MDL Number:
MFCD08691921
IUPAC Name:
3,5-dimethyl-1-prop-2-enylpyrazole-4-carboxylic acid
InChI:
InChI=1S/C9H12N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h4H,1,5H2,2-3H3,(H,12,13)
InChI Key:
WCYLMCFEDFIENC-UHFFFAOYSA-N
SMILES:
C=CCn1nc(c(c1C)C(=O)O)C
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.09g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.207g/mol
Monoisotopic Mass:
180.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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