methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate

C16H19N5O4 — CID 136542248

IUPACmethyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCCC(c3cn[nH]c3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-10-6-13(16(22)25-2)14(21(23)24)15(19-10)20-5-3-4-11(9-20)12-7-17-18-8-12/h6-8,11H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyGUKJECORWARFIF-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.19
Rot. Bonds4

About methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate

methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate (PubChem CID 136542248) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate
PubChem CID136542248
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Namemethyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCCC(c3cn[nH]c3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-10-6-13(16(22)25-2)14(21(23)24)15(19-10)20-5-3-4-11(9-20)12-7-17-18-8-12/h6-8,11H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyGUKJECORWARFIF-UHFFFAOYSA-N
XLogP2.19
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate (CID 136542248) is methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate is COC(=O)c1cc(C)nc(N2CCCC(c3cn[nH]c3)C2)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate?
The InChIKey is GUKJECORWARFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-10-6-13(16(22)25-2)14(21(23)24)15(19-10)20-5-3-4-11(9-20)12-7-17-18-8-12/h6-8,11H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate?
methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-3-nitro-2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 136542248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).