ISDA: 6C3U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NY2

IUPAC Name: 3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc2ncc(-c3cc[nH]n3)cn2[nH]1

InChI: InChI=1S/C9H7N5O/c15-9-3-8-10-4-6(5-14(8)13-9)7-1-2-11-12-7/h1-5H,(H,11,12)(H,13,15)

InChI Key: HIEJQKULAOXTGT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H5 Br N6 O3

Molecular weight: 325.078

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one
OpenEye OEToolkits	2.0.6	3-bromanyl-6-(4-nitro-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[1,5-a]pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=[N+](c1c(nnc1)C2=CN3C(N=C2)=C(Br)C(=O)N3)[O-]
InChI	InChI	1.03	InChI=1S/C9H5BrN6O3/c10-6-8-11-1-4(3-15(8)14-9(6)17)7-5(16(18)19)2-12-13-7/h1-3H,(H,12,13)(H,14,17)
InChIKey	InChI	1.03	GPUSMPJXAIFKFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br
SMILES	CACTVS	3.385	[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	2978508
ZINC	ZINC000004343613