4-Iodo-1-(phenylmethoxy)-1H-pyrazole - CAS 229171-07-7

Catalog:	BB060694
Product Name:	4-Iodo-1-(phenylmethoxy)-1H-pyrazole
CAS:	229171-07-7
Synonyms:	1-(Benzyloxy)-4-iodo-1H-pyrazole; 1-(Benzyloxy)-4-iodopyrazole; 4-iodo-1-phenylmethoxypyrazole; 1H-Pyrazole, 4-iodo-1-(phenylmethoxy)-; 4-Iodo-1-(phenylmethoxy)-1H-pyrazole; 1-Benzyloxy-4-iodo-1H-pyrazole; N-benzyloxy-4-iodopyrazole

Technical Data

IUPAC Name:	4-iodo-1-phenylmethoxypyrazole
Description:	4-Iodo-1-(phenylmethoxy)-1H-pyrazole, can be used in the preparation of some Amines and Amino Acids containing the Pyrazole nucleus. It is an intermediate in the synthesis of 1-Hydroxypyrazole as a bioisostere of the acetic acid moiety in a series of aldose reductase inhibitors.
Molecular Weight:	300.1
Molecular Formula:	C10H9IN2O
Canonical SMILES:	C1=CC=C(C=C1)CON2C=C(C=N2)I
InChI:	InChI=1S/C10H9IN2O/c11-10-6-12-13(7-10)14-8-9-4-2-1-3-5-9/h1-7H,8H2
InChI Key:	VLRXSAMTKJXSPK-UHFFFAOYSA-N
References:	Papastavrou, N., et al. Bioorg. Med. Chem., 21, 4951 (2013).

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	299.97596
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	299.97596
Rotatable Bond Count:	3
Topological Polar Surface Area:	27Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8