(3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone

C22H20N4O2 — CID 46961676

IUPAC(3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESO=C(c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)N1CCCC(O)C1
InChIInChI=1S/C22H20N4O2/c27-20-6-3-13-25(16-20)22(28)18-8-10-21(26-14-4-12-24-26)17(15-18)7-9-19-5-1-2-11-23-19/h1-2,4-5,8,10-12,14-15,20,27H,3,6,13,16H2
InChIKeyCDWVQXMXBFLTFX-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.26
Rot. Bonds2

About (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone

(3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 46961676) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID46961676
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESO=C(c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)N1CCCC(O)C1
InChIInChI=1S/C22H20N4O2/c27-20-6-3-13-25(16-20)22(28)18-8-10-21(26-14-4-12-24-26)17(15-18)7-9-19-5-1-2-11-23-19/h1-2,4-5,8,10-12,14-15,20,27H,3,6,13,16H2
InChIKeyCDWVQXMXBFLTFX-UHFFFAOYSA-N
XLogP2.26
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-ethylpiperazin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46961673
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 46953834
1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122106979
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 51592709
N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 46953828
(2-bromo-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103754387
(3-hydroxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110868609
(2-fluoro-4-pyridinyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300639
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
(3-hydroxypiperidin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 110883852
(3,4-dihydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300644
(3-hydroxypiperidin-1-yl)-(1H-indazol-5-yl)methanone
CID 43502692

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 46961676) is (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone is O=C(c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)N1CCCC(O)C1.
What is the InChIKey of (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is CDWVQXMXBFLTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-20-6-3-13-25(16-20)22(28)18-8-10-21(26-14-4-12-24-26)17(15-18)7-9-19-5-1-2-11-23-19/h1-2,4-5,8,10-12,14-15,20,27H,3,6,13,16H2.
What are the key properties of (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
(3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 372.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypiperidin-1-yl)-[4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 46961676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).