methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate

C23H19BrN4O3 — CID 95748867

IUPACmethyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c(C)nn1C
InChIInChI=1S/C23H19BrN4O3/c1-13-20(21(23(30)31-3)28(2)27-13)26-22(29)17-12-19(14-7-6-8-15(24)11-14)25-18-10-5-4-9-16(17)18/h4-12H,1-3H3,(H,26,29)
InChIKeyXIEQALXRRXMJLB-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.75
Rot. Bonds4

About methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate

methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 95748867) has the molecular formula C23H19BrN4O3 and a molecular weight of 479.33 g/mol. Its IUPAC name is methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID95748867
Molecular FormulaC23H19BrN4O3
Molecular Weight479.33 g/mol
Exact Mass478.06
IUPAC Namemethyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c(C)nn1C
InChIInChI=1S/C23H19BrN4O3/c1-13-20(21(23(30)31-3)28(2)27-13)26-22(29)17-12-19(14-7-6-8-15(24)11-14)25-18-10-5-4-9-16(17)18/h4-12H,1-3H3,(H,26,29)
InChIKeyXIEQALXRRXMJLB-UHFFFAOYSA-N
XLogP4.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromophenyl)-N-(2,3,4,5,6-pentafluorophenyl)quinoline-4-carboxamide
CID 3535880
methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3554815
methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749063
dimethyl 5-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1224618
2-(3-bromophenyl)-N-[2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4603852
2-(3-bromophenyl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 4278826
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749120
2-(3-methoxyphenyl)-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 4673574
2-(3-bromophenyl)-N-(3,4-difluorophenyl)quinoline-4-carboxamide
CID 5102914
N-(2,5-dimethylpyrazol-3-yl)-2-phenylquinoline-4-carboxamide
CID 51307625
2-(3-bromophenyl)-N'-(2-methylpropanoyl)quinoline-4-carbohydrazide
CID 26890699

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate (CID 95748867) is methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c(C)nn1C.
What is the InChIKey of methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is XIEQALXRRXMJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3/c1-13-20(21(23(30)31-3)28(2)27-13)26-22(29)17-12-19(14-7-6-8-15(24)11-14)25-18-10-5-4-9-16(17)18/h4-12H,1-3H3,(H,26,29).
What are the key properties of methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 479.33 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 95748867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).