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

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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).