2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid

C20H24N4O3 — CID 169094887

IUPAC2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cn[nH]c2)ccc1N1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C20H24N4O3/c25-19-2-1-7-24(19)13-14-5-8-23(9-6-14)18-4-3-15(10-17(18)20(26)27)16-11-21-22-12-16/h3-4,10-12,14H,1-2,5-9,13H2,(H,21,22)(H,26,27)
InChIKeyDQPADLWHKGCJKY-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.61
Rot. Bonds5

About 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid

2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid (PubChem CID 169094887) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid
PubChem CID169094887
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(-c2cn[nH]c2)ccc1N1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C20H24N4O3/c25-19-2-1-7-24(19)13-14-5-8-23(9-6-14)18-4-3-15(10-17(18)20(26)27)16-11-21-22-12-16/h3-4,10-12,14H,1-2,5-9,13H2,(H,21,22)(H,26,27)
InChIKeyDQPADLWHKGCJKY-UHFFFAOYSA-N
XLogP2.61
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid with MolForge

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Related Compounds

1-[[1-[2-(hydroxymethyl)-4-(1H-pyrazol-4-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 169094886
1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-4-(1,2,4-triazol-4-ylmethyl)piperidine
CID 176618516
2-phenyl-1-[3-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 91884584
3-(4-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 123580966
phenyl-[3-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118354970
1-[[1-[2,6-difluoro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 176618552
1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326242
5-nitro-2-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 133326344
1-[[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 14554102
1-[4-(1H-pyrazol-4-yl)phenyl]piperidine-4-carboxylic acid
CID 69133100
2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
CID 135143399
1-[[1-[(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 96571869

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid (CID 169094887) is 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid is O=C(O)c1cc(-c2cn[nH]c2)ccc1N1CCC(CN2CCCC2=O)CC1.
What is the InChIKey of 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid?
The InChIKey is DQPADLWHKGCJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-19-2-1-7-24(19)13-14-5-8-23(9-6-14)18-4-3-15(10-17(18)20(26)27)16-11-21-22-12-16/h3-4,10-12,14H,1-2,5-9,13H2,(H,21,22)(H,26,27).
What are the key properties of 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid?
2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid has a molecular weight of 368.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 169094887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).