ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate

C13H12BrN3O2 — CID 14085382

IUPACethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)C(C#N)C1
InChIInChI=1S/C13H12BrN3O2/c1-2-19-13(18)12-7-11(8-15)17(16-12)10-5-3-9(14)4-6-10/h3-6,11H,2,7H2,1H3
InChIKeyZASQEOLEZOHVID-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.47
Rot. Bonds3

About ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate

ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate (PubChem CID 14085382) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
PubChem CID14085382
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Nameethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)C(C#N)C1
InChIInChI=1S/C13H12BrN3O2/c1-2-19-13(18)12-7-11(8-15)17(16-12)10-5-3-9(14)4-6-10/h3-6,11H,2,7H2,1H3
InChIKeyZASQEOLEZOHVID-UHFFFAOYSA-N
XLogP2.47
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-cyano-2-(4-methylphenyl)-3,4-dihydropyrazole-5-carboxylate
CID 102462052
ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 134871021
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
ethyl 2-(4-bromophenyl)-5-oxo-3-phenyl-3,4-dihydropyridazine-6-carboxylate
CID 14531395
ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
CID 124709359
ethyl (3R)-3-[(1-cyanocyclobutyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95151583
ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722113
triethyl 1,6-bis(4-bromophenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-3,5,8-tricarboxylate
CID 139248661
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
N,2-bis(4-chlorophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxamide
CID 5063416
ethyl 3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722092
ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate
CID 163690249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate (CID 14085382) is ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccc(Br)cc2)C(C#N)C1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is ZASQEOLEZOHVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-2-19-13(18)12-7-11(8-15)17(16-12)10-5-3-9(14)4-6-10/h3-6,11H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate?
ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 322.16 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 14085382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).