[2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate

C16H13FN4O2 — CID 86779091

IUPAC[2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate
SMILESCc1ccn(-c2cc(COC(=O)c3cncc(F)c3)ccn2)n1
InChIInChI=1S/C16H13FN4O2/c1-11-3-5-21(20-11)15-6-12(2-4-19-15)10-23-16(22)13-7-14(17)9-18-8-13/h2-9H,10H2,1H3
InChIKeyITEIZGUNXJGLKA-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.47
Rot. Bonds4

About [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate

[2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate (PubChem CID 86779091) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate
PubChem CID86779091
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name[2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate
SMILESCc1ccn(-c2cc(COC(=O)c3cncc(F)c3)ccn2)n1
InChIInChI=1S/C16H13FN4O2/c1-11-3-5-21(20-11)15-6-12(2-4-19-15)10-23-16(22)13-7-14(17)9-18-8-13/h2-9H,10H2,1H3
InChIKeyITEIZGUNXJGLKA-UHFFFAOYSA-N
XLogP2.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate?
The IUPAC name of [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate (CID 86779091) is [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate.
What is the SMILES notation for [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate?
The canonical SMILES for [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate is Cc1ccn(-c2cc(COC(=O)c3cncc(F)c3)ccn2)n1.
What is the InChIKey of [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate?
The InChIKey is ITEIZGUNXJGLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-11-3-5-21(20-11)15-6-12(2-4-19-15)10-23-16(22)13-7-14(17)9-18-8-13/h2-9H,10H2,1H3.
What are the key properties of [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate?
[2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpyrazol-1-yl)-4-pyridinyl]methyl 5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 86779091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).