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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Related Compounds

2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 53005790
N-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide
CID 50975734
1-pyridin-2-ylpyrazole-4-carbonyl chloride
CID 83814309
6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 91839921
N-(3-methylbutyl)-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 20932230
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 22499416
N-[3-[4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 28640559
2-[4-[1-(4-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 93056514
N-[(4-chlorophenyl)methyl]-2-[4-[1-(4-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 53027057
3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 10474151
N-(oxolan-2-ylmethyl)-2-[4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 50954906
1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 10251306

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).