ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate

C13H11BrN4O2 — CID 46739210

IUPACethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(N)c1C#N
InChIInChI=1S/C13H11BrN4O2/c1-2-20-13(19)11-10(7-15)12(16)18(17-11)9-5-3-4-8(14)6-9/h3-6H,2,16H2,1H3
InChIKeySPNROCVJFAVRHA-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.27
Rot. Bonds3

About ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate

ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate (PubChem CID 46739210) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
PubChem CID46739210
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Nameethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(N)c1C#N
InChIInChI=1S/C13H11BrN4O2/c1-2-20-13(19)11-10(7-15)12(16)18(17-11)9-5-3-4-8(14)6-9/h3-6H,2,16H2,1H3
InChIKeySPNROCVJFAVRHA-UHFFFAOYSA-N
XLogP2.27
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
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ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
CID 139229205
ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate
CID 82589825
ethyl 5-amino-1-(6-chloropyridazin-3-yl)-4-cyanopyrazole-3-carboxylate
CID 11859035
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate
CID 82589818
5-amino-1-(3-bromophenyl)-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
CID 102795877
ethyl 1-(3-bromophenyl)-4-[(2-chlorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 16874434

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate (CID 46739210) is ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(N)c1C#N.
What is the InChIKey of ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate?
The InChIKey is SPNROCVJFAVRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-2-20-13(19)11-10(7-15)12(16)18(17-11)9-5-3-4-8(14)6-9/h3-6H,2,16H2,1H3.
What are the key properties of ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate?
ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate has a molecular weight of 335.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate is sourced from PubChem (CID 46739210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).