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

C16H20N4O4 — CID 118313309

IUPACmethyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1C
InChIInChI=1S/C16H20N4O4/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/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,18,22)
InChIKeyKVWLSAMEOAFILZ-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.54
Rot. Bonds7

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

methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 118313309) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID118313309
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1C
InChIInChI=1S/C16H20N4O4/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/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,18,22)
InChIKeyKVWLSAMEOAFILZ-UHFFFAOYSA-N
XLogP0.54
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.54
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 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate (CID 118313309) is methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate is COC(=O)c1nn(CCCNC(=O)CO)c(-c2ccccn2)c1C.
What is the InChIKey of methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is KVWLSAMEOAFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/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/h3-4,6-7,21H,5,8-10H2,1-2H3,(H,18,22).
What are the key properties of methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate?
methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(2-hydroxyacetyl)amino]propyl]-4-methyl-5-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 118313309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).