ISDA: 4EK5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 03K

IUPAC Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cc(C2CC2)[nH]n1)c1ccccc1

InChI: InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)

InChI Key: LUCORKWTQSQFFU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 N4 O2

Molecular weight: 270.287

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
OpenEye OEToolkits	1.7.0	N4-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
SMILES_CANONICAL	CACTVS	3.370	NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
SMILES	CACTVS	3.370	NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3
InChI	InChI	1.03	InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
InChIKey	InChI	1.03	HGEJNHUGVPFHIF-UHFFFAOYSA-N

Chemical Database Mapping