4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid

C21H20N4O2 — CID 50952675

IUPAC4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC=C(c3cnn(-c4ccccn4)c3)CC2)cc1
InChIInChI=1S/C21H20N4O2/c26-21(27)18-6-4-16(5-7-18)14-24-11-8-17(9-12-24)19-13-23-25(15-19)20-3-1-2-10-22-20/h1-8,10,13,15H,9,11-12,14H2,(H,26,27)
InChIKeyWTBJSGZJEKECOF-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.25
Rot. Bonds5

About 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid

4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid (PubChem CID 50952675) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
PubChem CID50952675
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC=C(c3cnn(-c4ccccn4)c3)CC2)cc1
InChIInChI=1S/C21H20N4O2/c26-21(27)18-6-4-16(5-7-18)14-24-11-8-17(9-12-24)19-13-23-25(15-19)20-3-1-2-10-22-20/h1-8,10,13,15H,9,11-12,14H2,(H,26,27)
InChIKeyWTBJSGZJEKECOF-UHFFFAOYSA-N
XLogP3.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid (CID 50952675) is 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CC=C(c3cnn(-c4ccccn4)c3)CC2)cc1.
What is the InChIKey of 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid?
The InChIKey is WTBJSGZJEKECOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-21(27)18-6-4-16(5-7-18)14-24-11-8-17(9-12-24)19-13-23-25(15-19)20-3-1-2-10-22-20/h1-8,10,13,15H,9,11-12,14H2,(H,26,27).
What are the key properties of 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid?
4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid has a molecular weight of 360.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-pyridin-2-ylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 50952675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).