ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate

C20H21BrN4O3 — CID 108769166

IUPACethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)C(C)Br
InChIInChI=1S/C20H21BrN4O3/c1-5-28-20(27)15-10-22-25(18(15)24-19(26)13(4)21)16-9-12(3)14-8-6-7-11(2)17(14)23-16/h6-10,13H,5H2,1-4H3,(H,24,26)
InChIKeyRHQOZIXKVUAYRY-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.94
Rot. Bonds5

About ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108769166) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108769166
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Nameethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)C(C)Br
InChIInChI=1S/C20H21BrN4O3/c1-5-28-20(27)15-10-22-25(18(15)24-19(26)13(4)21)16-9-12(3)14-8-6-7-11(2)17(14)23-16/h6-10,13H,5H2,1-4H3,(H,24,26)
InChIKeyRHQOZIXKVUAYRY-UHFFFAOYSA-N
XLogP3.94
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(2-naphthalen-1-ylacetyl)amino]pyrazole-4-carboxylate
CID 108747051
ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747531
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]pyrazole-4-carboxylate
CID 108747026
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747056
ethyl 5-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769179
ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769033
ethyl 5-(ethoxycarbonylamino)-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747141
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]pyrazole-4-carboxylate
CID 108798001
ethyl 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]pyrazole-4-carboxylate
CID 108779006
ethyl 1-(4,8-dimethylquinolin-2-yl)-5-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]pyrazole-4-carboxylate
CID 108801056
ethyl 5-[(2-methoxyacetyl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747156

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108769166) is ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cccc(C)c3n2)c1NC(=O)C(C)Br.
What is the InChIKey of ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is RHQOZIXKVUAYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-5-28-20(27)15-10-22-25(18(15)24-19(26)13(4)21)16-9-12(3)14-8-6-7-11(2)17(14)23-16/h6-10,13H,5H2,1-4H3,(H,24,26).
What are the key properties of ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 445.32 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108769166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).