Methyl N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-N-methylcarbamate - CAS 10116-07-1

Catalog:	BB058999
Product Name:	Methyl N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-N-methylcarbamate
CAS:	10116-07-1
Synonyms:	3-Pyrazoline-4-carbamic acid, 5-oxo-N,2,3-trimethyl-, methyl ester, hydrate; 5-Oxo-N,2,3-trimethyl-3-pyrazoline-4-carbamic acid methyl ester hydrate; 2,3-Dimethyl-4-(N-methyl-N-carbomethoxyamino)-1-phenylpyrazol-5-one hydrate; 4-(Methylmethoxycarbonylamino)antipyrine

Technical Data

IUPAC Name:	methyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methylcarbamate
Description:	Methyl N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-N-methylcarbamate is an intermediate in the synthesis of 4-Methylamino Antipyrine (M285600), a metabolite of Dipyrone, which is a nonsteroidal anti-inflammatory drug.
Molecular Weight:	275.3
Molecular Formula:	C14H17N3O3
Canonical SMILES:	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C(=O)OC
InChI:	InChI=1S/C14H17N3O3/c1-10-12(15(2)14(19)20-4)13(18)17(16(10)3)11-8-6-5-7-9-11/h5-9H,1-4H3
InChI Key:	BPVKVZRUFQGGRO-UHFFFAOYSA-N
Melting Point:	110 - 112°C
Solubility:	Chlorofrom (Slightly), Methanol (Slightly)
Appearance:	Off-White to Pale Yellow Solid
Storage:	4°C
References:	Kujubu, D., et al. J. Biol. Chem., 266, 12866 (1991), Campos, C., et al. Eur. J. Pharm., 378, 339 (1999), Michaux, C., et al. Eur. J. Med. Chem., 40, 1316 (2005),.

Complexity:	441
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	275.12699141
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	275.12699141
Rotatable Bond Count:	3
Topological Polar Surface Area:	53.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6