methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate

C46H55BrN12O12 — CID 161077758

IUPACmethyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccn2)n(CCCNC(=O)CO)n1.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1Br.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1C
InChIInChI=1S/C16H20N4O4.C15H17BrN4O4.C15H18N4O4/c1-11-14(16(23)24-2)19-20(9-5-8-18-13(22)10-21)15(11)12-6-3-4-7-17-12;1-24-15(23)13-12(16)14(10-5-2-3-6-17-10)20(19-13)8-4-7-18-11(22)9-21;1-23-15(22)12-9-13(11-5-2-3-6-16-11)19(18-12)8-4-7-17-14(21)10-20/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,18,22);2-3,5-6,21H,4,7-9H2,1H3,(H,18,22);2-3,5-6,9,20H,4,7-8,10H2,1H3,(H,17,21)
InChIKeyUFMVPPPNCRMBEV-UHFFFAOYSA-N
MW1047.92 g/mol
LogP1.76
Rot. Bonds21

About methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate

methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 161077758) has the molecular formula C46H55BrN12O12 and a molecular weight of 1047.92 g/mol. Its IUPAC name is methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID161077758
Molecular FormulaC46H55BrN12O12
Molecular Weight1047.92 g/mol
Exact Mass1046.32
IUPAC Namemethyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccn2)n(CCCNC(=O)CO)n1.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1Br.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1C
InChIInChI=1S/C16H20N4O4.C15H17BrN4O4.C15H18N4O4/c1-11-14(16(23)24-2)19-20(9-5-8-18-13(22)10-21)15(11)12-6-3-4-7-17-12;1-24-15(23)13-12(16)14(10-5-2-3-6-17-10)20(19-13)8-4-7-18-11(22)9-21;1-23-15(22)12-9-13(11-5-2-3-6-16-11)19(18-12)8-4-7-17-14(21)10-20/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,18,22);2-3,5-6,21H,4,7-9H2,1H3,(H,18,22);2-3,5-6,9,20H,4,7-8,10H2,1H3,(H,17,21)
InChIKeyUFMVPPPNCRMBEV-UHFFFAOYSA-N
XLogP1.76
TPSA319.02 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.92
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate with MolForge

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Related Compounds

2-bromo-3-(trifluoromethyl)pyridine;tert-butyl (3S)-3-[[1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoate;(3S)-3-[[1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carbonyl]amino]-5-(3,3-difluoropiperidin-1-yl)pentanoic acid;1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylic acid;ethyl 1-cyclopentyl-5-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
CID 160660418
6-Bromopyrazolo[1,5-a]pyridine-3-carboxylic acid;methyl 5-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-6-methylpyridine-3-carboxylate
CID 71283274
Methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
CID 118313309
Methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
CID 118313311
benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4S)-3-[[3-carbamoyl-6-[6-[[(2-methoxyacetyl)amino]methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 157219605
3-bromo-5-chloro-2-methylpyridine;5-(5-chloro-2-methyl-3-pyridinyl)-N-(3-fluoro-4-pyridinyl)-1-methylpyrazole-3-carboxamide;ethyl 5-(5-chloro-2-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate;ethyl 1-methylpyrazole-3-carboxylate
CID 157421169
ethanol;ethyl 4-(methanidylcarbamoyl)pyrazolo[1,5-a]pyridine-2-carboxylate;4-(methanidylcarbamoyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;4-N-methanidyl-2-N,2-N-dimethylpyrazolo[1,5-a]pyridine-2,4-dicarboxamide;tris(yttrium)
CID 159096967
1-[3-(4-Amino-5-methylpyrazol-1-yl)phenyl]propan-1-one;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[3-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[3-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate
CID 160010534
N-[3-(3-acetyl-5-pyridin-2-ylpyrazol-1-yl)propyl]-2-hydroxyacetamide;1-[3-[(2-hydroxyacetyl)amino]propyl]-N-methoxy-N-methyl-5-pyridin-2-ylpyrazole-3-carboxamide;1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid;methyl 2,4-dioxo-4-pyridin-2-ylbutanoate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;1-pyridin-2-ylethanone
CID 161595041
ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxamide;methanol
CID 161671515
Methyl 4-fluoro-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
CID 162136997
3-Bromo-6-(1-methylpyrazol-4-yl)pyridine-2-carboxylic acid;methyl 5-amino-4-(1,5-dimethylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxylate
CID 176301645

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate (CID 161077758) is methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate is COC(=O)c1cc(-c2ccccn2)n(CCCNC(=O)CO)n1.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1Br.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1C.
What is the InChIKey of methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is UFMVPPPNCRMBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4.C15H17BrN4O4.C15H18N4O4/c1-11-14(16(23)24-2)19-20(9-5-8-18-13(22)10-21)15(11)12-6-3-4-7-17-12;1-24-15(23)13-12(16)14(10-5-2-3-6-17-10)20(19-13)8-4-7-18-11(22)9-21;1-23-15(22)12-9-13(11-5-2-3-6-16-11)19(18-12)8-4-7-17-14(21)10-20/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,18,22);2-3,5-6,21H,4,7-9H2,1H3,(H,18,22);2-3,5-6,9,20H,4,7-8,10H2,1H3,(H,17,21).
What are the key properties of methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 1047.92 g/mol, XLogP of 1.76, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate;methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 161077758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).