ISDA: 5QHI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GOJ

IUPAC Name: ethyl 1~{H}-pyrazole-4-carboxylate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cn[nH]c1

InChI: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

InChI Key: WTKZEGDFNFYCGP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H8 N2 O2

Molecular weight: 140.140

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	ethyl 1~{H}-pyrazole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
InChIKey	InChI	1.03	KACZQOKEFKFNDB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1c[nH]nc1
SMILES	CACTVS	3.385	CCOC(=O)c1c[nH]nc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOC(=O)c1c[nH]nc1
SMILES	OpenEye OEToolkits	2.0.6	CCOC(=O)c1c[nH]nc1

Chemical Database Mapping