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

C30H35FN8O8 — CID 162136997

IUPACmethyl 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
SMILESCOC(=O)c1cc(-c2ccccn2)n(CCCNC(=O)CO)n1.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1F
InChIInChI=1S/C15H17FN4O4.C15H18N4O4/c1-24-15(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/h2-3,5-6,21H,4,7-9H2,1H3,(H,18,22);2-3,5-6,9,20H,4,7-8,10H2,1H3,(H,17,21)
InChIKeyZJKRUJSDNLUGQD-UHFFFAOYSA-N
MW654.66 g/mol
LogP0.60
Rot. Bonds14

About 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

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 (PubChem CID 162136997) has the molecular formula C30H35FN8O8 and a molecular weight of 654.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162136997
Molecular FormulaC30H35FN8O8
Molecular Weight654.66 g/mol
Exact Mass654.26
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(-c2ccccn2)n(CCCNC(=O)CO)n1.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1F
InChIInChI=1S/C15H17FN4O4.C15H18N4O4/c1-24-15(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/h2-3,5-6,21H,4,7-9H2,1H3,(H,18,22);2-3,5-6,9,20H,4,7-8,10H2,1H3,(H,17,21)
InChIKeyZJKRUJSDNLUGQD-UHFFFAOYSA-N
XLogP0.60
TPSA212.68 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.66
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[3-(3-acetyl-5-pyridin-2-ylpyrazol-1-yl)propyl]-2-hydroxyacetamide
CID 118313306
methyl N-[3-(3-acetyl-5-pyridin-2-ylpyrazol-1-yl)propyl]carbamate
CID 118306589
(2R,5S)-N-cyclopropyl-N-[(1S)-1-[1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazol-3-yl]ethyl]-5-(methoxymethyl)morpholine-2-carboxamide
CID 118313270
methyl 1-(6-chloropyridazin-3-yl)-5-pyridin-2-ylpyrazole-3-carboxylate
CID 23143755
ethane;methyl 5-pyridin-2-yl-1,2-oxazole-3-carboxylate
CID 178133998
N-[3-(diethylamino)propyl]-2-(4,5-dipyridin-2-ylpyrazol-1-yl)acetamide
CID 15158054
methyl 5-amino-1-pyridin-2-ylpyrazole-3-carboxylate
CID 86250027
N-(3-methoxypropyl)-4-pyridin-2-ylbenzamide
CID 110464861
methyl 2-pyridin-2-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 70895318
1-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-3-(2-phenoxyethyl)urea
CID 90555843
2-(2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 121116075
methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]indole-3-carboxylate
CID 29219230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(-c2ccccn2)n(CCCNC(=O)CO)n1.COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1F.
What is the InChIKey of 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?
The InChIKey is ZJKRUJSDNLUGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4.C15H18N4O4/c1-24-15(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/h2-3,5-6,21H,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-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?
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 has a molecular weight of 654.66 g/mol, XLogP of 0.60, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162136997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).