4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine

C19H23N3O2 — CID 174733230

IUPAC4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine
SMILESCOc1cc(C#Cc2ccn(CC3CCNCC3)n2)cc(OC)c1
InChIInChI=1S/C19H23N3O2/c1-23-18-11-16(12-19(13-18)24-2)3-4-17-7-10-22(21-17)14-15-5-8-20-9-6-15/h7,10-13,15,20H,5-6,8-9,14H2,1-2H3
InChIKeyUIHYXVOOQNQESG-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.30
Rot. Bonds4

About 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine

4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine (PubChem CID 174733230) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine
PubChem CID174733230
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine
SMILESCOc1cc(C#Cc2ccn(CC3CCNCC3)n2)cc(OC)c1
InChIInChI=1S/C19H23N3O2/c1-23-18-11-16(12-19(13-18)24-2)3-4-17-7-10-22(21-17)14-15-5-8-20-9-6-15/h7,10-13,15,20H,5-6,8-9,14H2,1-2H3
InChIKeyUIHYXVOOQNQESG-UHFFFAOYSA-N
XLogP2.30
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine?
The IUPAC name of 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine (CID 174733230) is 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine.
What is the SMILES notation for 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine?
The canonical SMILES for 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine is COc1cc(C#Cc2ccn(CC3CCNCC3)n2)cc(OC)c1.
What is the InChIKey of 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine?
The InChIKey is UIHYXVOOQNQESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-23-18-11-16(12-19(13-18)24-2)3-4-17-7-10-22(21-17)14-15-5-8-20-9-6-15/h7,10-13,15,20H,5-6,8-9,14H2,1-2H3.
What are the key properties of 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine?
4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine has a molecular weight of 325.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazol-1-yl]methyl]piperidine is sourced from PubChem (CID 174733230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).