ISDA: 9TM2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWQ

IUPAC Name: 5-[(3-tert-butylphenoxy)methyl]-1-methyl-3-oxidanyl-pyrazole-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(OCc2ccn[nH]2)cc1

InChI: InChI=1S/C10H10N2O/c1-2-4-10(5-3-1)13-8-9-6-7-11-12-9/h1-7H,8H2,(H,11,12)

InChI Key: CEWUXBISYSMILE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H20 N2 O4

Molecular weight: 304.341

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[(3-~{tert}-butylphenoxy)methyl]-1-methyl-3-oxidanyl-pyrazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H20N2O4/c1-16(2,3)10-6-5-7-11(8-10)22-9-12-13(15(20)21)14(19)17-18(12)4/h5-8H,9H2,1-4H3,(H,17,19)(H,20,21)
InChIKey	InChI	1.06	HWGUWJWVTMXIID-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(C)(C)C
SMILES	CACTVS	3.385	Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cccc(c1)OCc2c(c(nn2C)O)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cccc(c1)OCc2c(c(nn2C)O)C(=O)O