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

C15H17BrN4O4 — CID 118313311

IUPACmethyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1Br
InChIInChI=1S/C15H17BrN4O4/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/h2-3,5-6,21H,4,7-9H2,1H3,(H,18,22)
InChIKeyVQPKYBJZPYFDKW-UHFFFAOYSA-N
MW397.23 g/mol
LogP0.99
Rot. Bonds7

About methyl 4-bromo-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 (PubChem CID 118313311) has the molecular formula C15H17BrN4O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is methyl 4-bromo-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
PubChem CID118313311
Molecular FormulaC15H17BrN4O4
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Namemethyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1Br
InChIInChI=1S/C15H17BrN4O4/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/h2-3,5-6,21H,4,7-9H2,1H3,(H,18,22)
InChIKeyVQPKYBJZPYFDKW-UHFFFAOYSA-N
XLogP0.99
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-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 (CID 118313311) is methyl 4-bromo-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?
The canonical SMILES for methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate is COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1Br.
What is the InChIKey of methyl 4-bromo-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is VQPKYBJZPYFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4/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/h2-3,5-6,21H,4,7-9H2,1H3,(H,18,22).
What are the key properties of methyl 4-bromo-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 has a molecular weight of 397.23 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 118313311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).