3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid

C21H24N4O3 — CID 134081008

IUPAC3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)C3CC(c4ccncc4)NN3)C2)c1
InChIInChI=1S/C21H24N4O3/c26-20(19-12-18(23-24-19)14-6-8-22-9-7-14)25-10-2-5-17(13-25)15-3-1-4-16(11-15)21(27)28/h1,3-4,6-9,11,17-19,23-24H,2,5,10,12-13H2,(H,27,28)
InChIKeyZJTKANHGBVITEO-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.09
Rot. Bonds4

About 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid

3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 134081008) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID134081008
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)C3CC(c4ccncc4)NN3)C2)c1
InChIInChI=1S/C21H24N4O3/c26-20(19-12-18(23-24-19)14-6-8-22-9-7-14)25-10-2-5-17(13-25)15-3-1-4-16(11-15)21(27)28/h1,3-4,6-9,11,17-19,23-24H,2,5,10,12-13H2,(H,27,28)
InChIKeyZJTKANHGBVITEO-UHFFFAOYSA-N
XLogP2.09
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
azetidin-1-yl-(5-phenylpyrazolidin-3-yl)methanone
CID 52973016
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
(5-phenylpyrazolidin-3-yl)-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 75281188
[5-(3-chlorophenyl)pyrazolidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 75138331
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
3-[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72844387
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
1-(5-phenylpyrazolidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 76985388
3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid
CID 166317762
N-(2-methoxy-5-methylphenyl)-1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidine-3-carboxamide
CID 75551381

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid (CID 134081008) is 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(C(=O)C3CC(c4ccncc4)NN3)C2)c1.
What is the InChIKey of 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is ZJTKANHGBVITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-20(19-12-18(23-24-19)14-6-8-22-9-7-14)25-10-2-5-17(13-25)15-3-1-4-16(11-15)21(27)28/h1,3-4,6-9,11,17-19,23-24H,2,5,10,12-13H2,(H,27,28).
What are the key properties of 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid?
3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 380.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 134081008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).