methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate

C19H19FN4O2 — CID 166335998

IUPACmethyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(CN(Cc2ccccc2)Cc2ccn[nH]2)cc1F
InChIInChI=1S/C19H19FN4O2/c1-26-19(25)18-17(20)9-15(10-21-18)12-24(13-16-7-8-22-23-16)11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,22,23)
InChIKeyOIBFJXUOQBERNG-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.93
Rot. Bonds7

About methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate

methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate (PubChem CID 166335998) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate
PubChem CID166335998
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Namemethyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(CN(Cc2ccccc2)Cc2ccn[nH]2)cc1F
InChIInChI=1S/C19H19FN4O2/c1-26-19(25)18-17(20)9-15(10-21-18)12-24(13-16-7-8-22-23-16)11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,22,23)
InChIKeyOIBFJXUOQBERNG-UHFFFAOYSA-N
XLogP2.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate (CID 166335998) is methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate is COC(=O)c1ncc(CN(Cc2ccccc2)Cc2ccn[nH]2)cc1F.
What is the InChIKey of methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate?
The InChIKey is OIBFJXUOQBERNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-26-19(25)18-17(20)9-15(10-21-18)12-24(13-16-7-8-22-23-16)11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,22,23).
What are the key properties of methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate?
methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[benzyl(1H-pyrazol-5-ylmethyl)amino]methyl]-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 166335998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).