ISDA: 4Y2V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4A5

IUPAC Name: (4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(C2CC2)n[nH]1

InChI: InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)

InChI Key: TXWDVWSJMDFNQY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H9 Br N2 O2

Molecular weight: 245.073

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
OpenEye OEToolkits	1.9.2	2-(4-bromanyl-3-cyclopropyl-pyrazol-1-yl)ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cn1nc(c(Br)c1)C2CC2
InChI	InChI	1.03	InChI=1S/C8H9BrN2O2/c9-6-3-11(4-7(12)13)10-8(6)5-1-2-5/h3,5H,1-2,4H2,(H,12,13)
InChIKey	InChI	1.03	DLIOLRMWZAEYPN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cn1cc(Br)c(n1)C2CC2
SMILES	CACTVS	3.385	OC(=O)Cn1cc(Br)c(n1)C2CC2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1c(c(nn1CC(=O)O)C2CC2)Br
SMILES	OpenEye OEToolkits	1.9.2	c1c(c(nn1CC(=O)O)C2CC2)Br

Chemical Database Mapping

Database	Reference ID
PubChem	19576771
ZINC	ZINC000002538713