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1276076-00-6 | 1H-Pyrazole-4-acetic acid, methyl ester
CAS No: 1276076-00-6 Catalog No: AG000X81 MDL No:MFCD22689318
Product Description
Catalog Number:
AG000X81
Chemical Name:
1H-Pyrazole-4-acetic acid, methyl ester
CAS Number:
1276076-00-6
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.1399
MDL Number:
MFCD22689318
IUPAC Name:
methyl 2-(1H-pyrazol-4-yl)acetate
InChI:
InChI=1S/C6H8N2O2/c1-10-6(9)2-5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
InChI Key:
ZAVWZNDAHVBOBF-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1c[nH]nc1
Properties
Complexity:
127
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.059g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
140.142g/mol
Monoisotopic Mass:
140.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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