ISDA: 5RJT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UUM

IUPAC Name: 5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cn[nH]c1)c1ccon1

InChI: InChI=1S/C7H6N4O2/c12-7(6-1-2-13-11-6)10-5-3-8-9-4-5/h1-4H,(H,8,9)(H,10,12)

InChI Key: BOTXHBBUSCOGMS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N4 O2

Molecular weight: 206.201

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-methyl-N-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide
OpenEye OEToolkits	2.0.7	5-methyl-~{N}-(1-methylpyrazol-4-yl)-1,2-oxazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c1cn(C)nc1)C(=O)c2noc(C)c2
InChI	InChI	1.03	InChI=1S/C9H10N4O2/c1-6-3-8(12-15-6)9(14)11-7-4-10-13(2)5-7/h3-5H,1-2H3,(H,11,14)
InChIKey	InChI	1.03	NZGVYOGTUDYUSZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(NC(=O)c2cc(C)on2)cn1
SMILES	CACTVS	3.385	Cn1cc(NC(=O)c2cc(C)on2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(no1)C(=O)Nc2cnn(c2)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(no1)C(=O)Nc2cnn(c2)C

Chemical Database Mapping

Database	Reference ID
PubChem	47031280
ZINC	ZINC000042752802