4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine

C22H24N4O2 — CID 139794582

IUPAC4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine
SMILESO=[N+]([O-])c1cccc(-c2cc(C3CCNC(CCc4ccccc4)C3)[nH]n2)c1
InChIInChI=1S/C22H24N4O2/c27-26(28)20-8-4-7-17(14-20)21-15-22(25-24-21)18-11-12-23-19(13-18)10-9-16-5-2-1-3-6-16/h1-8,14-15,18-19,23H,9-13H2,(H,24,25)
InChIKeyUDNLMLAMETWPIP-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.45
Rot. Bonds6

About 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine

4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine (PubChem CID 139794582) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine.

Molecular Properties

Compound Name4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine
PubChem CID139794582
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine
SMILESO=[N+]([O-])c1cccc(-c2cc(C3CCNC(CCc4ccccc4)C3)[nH]n2)c1
InChIInChI=1S/C22H24N4O2/c27-26(28)20-8-4-7-17(14-20)21-15-22(25-24-21)18-11-12-23-19(13-18)10-9-16-5-2-1-3-6-16/h1-8,14-15,18-19,23H,9-13H2,(H,24,25)
InChIKeyUDNLMLAMETWPIP-UHFFFAOYSA-N
XLogP4.45
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
CID 91385743
2-[2-(3-nitrophenyl)ethyl]pyrrolidine
CID 104703830
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
CID 82446435
5-(aminomethyl)-3-(3-nitrophenyl)-1H-pyridazin-6-one
CID 82446437
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(2S,4S)-2-methyl-N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]piperidine-4-carboxamide
CID 120634843
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
4-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 66490831

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine?
The IUPAC name of 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine (CID 139794582) is 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine.
What is the SMILES notation for 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine?
The canonical SMILES for 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine is O=[N+]([O-])c1cccc(-c2cc(C3CCNC(CCc4ccccc4)C3)[nH]n2)c1.
What is the InChIKey of 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine?
The InChIKey is UDNLMLAMETWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-26(28)20-8-4-7-17(14-20)21-15-22(25-24-21)18-11-12-23-19(13-18)10-9-16-5-2-1-3-6-16/h1-8,14-15,18-19,23H,9-13H2,(H,24,25).
What are the key properties of 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine?
4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine has a molecular weight of 376.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine is sourced from PubChem (CID 139794582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).