4-Hydroxy-4-(1-methyl-1H-pyrazol-4-yl)cyclohexanone - CAS 1351990-15-2

Catalog:	BB056254
Product Name:	4-Hydroxy-4-(1-methyl-1H-pyrazol-4-yl)cyclohexanone
CAS:	1351990-15-2
Synonyms:	4-Hydroxy-4-(1-methyl-1H-pyrazol-4-yl)cyclohexan-1-one; 4-hydroxy-4-(1-methyl-1H-pyrazol-4-yl)-cyclohexanone

Technical Data

IUPAC Name:	4-hydroxy-4-(1-methylpyrazol-4-yl)cyclohexan-1-one
Description:	4-Hydroxy-4-(1-methyl-1H-pyrazol-4-yl)cyclohexanone is a building block used as a reactant in the preparation of cyclohexylazetidinyl derivatives as antagonists of CCR2.
Molecular Weight:	194.23
Molecular Formula:	C10H14N2O2
Canonical SMILES:	CN1C=C(C=N1)C2(CCC(=O)CC2)O
InChI:	InChI=1S/C10H14N2O2/c1-12-7-8(6-11-12)10(14)4-2-9(13)3-5-10/h6-7,14H,2-5H2,1H3
InChI Key:	NFOMBAPDMHTACP-UHFFFAOYSA-N
References:	Zhang, X., et al. PCT Int. Appl. (2011), WO 2011156554 A1 20111215.

Complexity:	232
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.105527694
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.105527694
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6