ISDA: 7HZR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQ5

IUPAC Name: (3S)-1-(4-bromo-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccn[nH]1)N1CCCCC1

InChI: InChI=1S/C9H13N3O/c13-9(8-4-5-10-11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11)

InChI Key: WLLMAULSQJHANM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H13 Br N4 O2

Molecular weight: 301.140

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S)-1-(4-bromo-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	(3~{S})-1-[(4-bromanyl-1~{H}-pyrazol-5-yl)carbonyl]piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(N1CCCC(C1)C(N)=O)c1[NH]ncc1Br
InChI	InChI	1.06	InChI=1S/C10H13BrN4O2/c11-7-4-13-14-8(7)10(17)15-3-1-2-6(5-15)9(12)16/h4,6H,1-3,5H2,(H2,12,16)(H,13,14)/t6-/m0/s1
InChIKey	InChI	1.06	UUCCVHLCPSLNLR-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@H]1CCCN(C1)C(=O)c2[nH]ncc2Br
SMILES	CACTVS	3.385	NC(=O)[CH]1CCCN(C1)C(=O)c2[nH]ncc2Br
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c([nH]n1)C(=O)N2CCC[C@@H](C2)C(=O)N)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c([nH]n1)C(=O)N2CCCC(C2)C(=O)N)Br

Chemical Database Mapping

Database	Reference ID
PubChem	172653917