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890591-01-2 | 3-ISOBUTYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
CAS No: 890591-01-2 Catalog No: AG0041LG MDL No:
Product Description
Catalog Number:
AG0041LG
Chemical Name:
3-ISOBUTYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
CAS Number:
890591-01-2
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1931
IUPAC Name:
5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
InChI:
InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
InChI Key:
OCAWPZXEVMMJMI-UHFFFAOYSA-N
SMILES:
CC(Cc1cc([nH]n1)C(=O)O)C
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.09g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
168.196g/mol
Monoisotopic Mass:
168.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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