methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate

C17H16N4O2 — CID 118213209

IUPACmethyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccc(Cn3cccn3)nc2)c1
InChIInChI=1S/C17H16N4O2/c1-23-17(22)14-5-7-18-16(10-14)9-13-3-4-15(19-11-13)12-21-8-2-6-20-21/h2-8,10-11H,9,12H2,1H3
InChIKeyZBHNHPNCXBOFQA-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.10
Rot. Bonds5

About methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate

methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate (PubChem CID 118213209) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate
PubChem CID118213209
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Namemethyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccc(Cn3cccn3)nc2)c1
InChIInChI=1S/C17H16N4O2/c1-23-17(22)14-5-7-18-16(10-14)9-13-3-4-15(19-11-13)12-21-8-2-6-20-21/h2-8,10-11H,9,12H2,1H3
InChIKeyZBHNHPNCXBOFQA-UHFFFAOYSA-N
XLogP2.10
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate (CID 118213209) is methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2ccc(Cn3cccn3)nc2)c1.
What is the InChIKey of methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate?
The InChIKey is ZBHNHPNCXBOFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-23-17(22)14-5-7-18-16(10-14)9-13-3-4-15(19-11-13)12-21-8-2-6-20-21/h2-8,10-11H,9,12H2,1H3.
What are the key properties of methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate?
methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 118213209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).