ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

C20H21BrN4O3 — CID 108747531

IUPACethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)C(Br)CC
InChIInChI=1S/C20H21BrN4O3/c1-4-15(21)19(26)24-18-14(20(27)28-5-2)11-22-25(18)17-10-12(3)13-8-6-7-9-16(13)23-17/h6-11,15H,4-5H2,1-3H3,(H,24,26)
InChIKeyRURDSZZDIOEOQK-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.02
Rot. Bonds6

About ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108747531) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
PubChem CID108747531
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Nameethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)C(Br)CC
InChIInChI=1S/C20H21BrN4O3/c1-4-15(21)19(26)24-18-14(20(27)28-5-2)11-22-25(18)17-10-12(3)13-8-6-7-9-16(13)23-17/h6-11,15H,4-5H2,1-3H3,(H,24,26)
InChIKeyRURDSZZDIOEOQK-UHFFFAOYSA-N
XLogP4.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.02
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 5-(methoxycarbonylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747535
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779349
ethyl 5-amino-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 732237
ethyl 5-[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769619
ethyl 5-(2-bromopropanoylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769166
ethyl 5-[[2-(2,4-dimethylphenoxy)acetyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769614
ethyl 5-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747543
ethyl 5-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747561
ethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769602
ethyl 1-(4-methylquinolin-2-yl)-5-[[2-(2-prop-2-enoxyphenoxy)acetyl]amino]pyrazole-4-carboxylate
CID 108769638
ethyl 5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779341
ethyl 5-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108801722

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate (CID 108747531) is ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1NC(=O)C(Br)CC.
What is the InChIKey of ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
The InChIKey is RURDSZZDIOEOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-4-15(21)19(26)24-18-14(20(27)28-5-2)11-22-25(18)17-10-12(3)13-8-6-7-9-16(13)23-17/h6-11,15H,4-5H2,1-3H3,(H,24,26).
What are the key properties of ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate?
ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 445.32 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromobutanoylamino)-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108747531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).