4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine

C22H21F3N4O2 — CID 1482178

IUPAC4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESO=[N+]([O-])c1cccc(-c2cc(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)[nH]n2)c1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)18-6-4-15(5-7-18)14-28-10-8-16(9-11-28)20-13-21(27-26-20)17-2-1-3-19(12-17)29(30)31/h1-7,12-13,16H,8-11,14H2,(H,26,27)
InChIKeyFTVXMNXAKJTSDN-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.38
Rot. Bonds5

About 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine

4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 1482178) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID1482178
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESO=[N+]([O-])c1cccc(-c2cc(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)[nH]n2)c1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)18-6-4-15(5-7-18)14-28-10-8-16(9-11-28)20-13-21(27-26-20)17-2-1-3-19(12-17)29(30)31/h1-7,12-13,16H,8-11,14H2,(H,26,27)
InChIKeyFTVXMNXAKJTSDN-UHFFFAOYSA-N
XLogP5.38
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine (CID 1482178) is 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine is O=[N+]([O-])c1cccc(-c2cc(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)[nH]n2)c1.
What is the InChIKey of 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is FTVXMNXAKJTSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)18-6-4-15(5-7-18)14-28-10-8-16(9-11-28)20-13-21(27-26-20)17-2-1-3-19(12-17)29(30)31/h1-7,12-13,16H,8-11,14H2,(H,26,27).
What are the key properties of 4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 430.43 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 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]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 1482178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).