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828942-67-2 | 1H-Pyrazole-4-methanol, 3,5-dimethyl-, compd. with trichloromethane(1:1)
CAS No: 828942-67-2 Catalog No: AG004VC7 MDL No:
Product Description
Catalog Number:
AG004VC7
Chemical Name:
1H-Pyrazole-4-methanol, 3,5-dimethyl-, compd. with trichloromethane(1:1)
CAS Number:
828942-67-2
Molecular Formula:
C7H11Cl3N2O
Molecular Weight:
245.5340
IUPAC Name:
chloroform;(3,5-dimethyl-1H-pyrazol-4-yl)methanol
InChI:
InChI=1S/C6H10N2O.CHCl3/c1-4-6(3-9)5(2)8-7-4;2-1(3)4/h9H,3H2,1-2H3,(H,7,8);1H
InChI Key:
QBNZFKDLAYWLDW-UHFFFAOYSA-N
SMILES:
ClC(Cl)Cl.OCc1c(C)n[nH]c1C
Properties
Complexity:
105
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.994g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
245.528g/mol
Monoisotopic Mass:
243.994g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
48.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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