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

C22H24N4O3 — CID 1486826

IUPAC4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine
SMILESCOc1ccc(-c2cc(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1
InChIInChI=1S/C22H24N4O3/c1-29-20-8-4-17(5-9-20)21-14-22(24-23-21)18-10-12-25(13-11-18)15-16-2-6-19(7-3-16)26(27)28/h2-9,14,18H,10-13,15H2,1H3,(H,23,24)
InChIKeyNGBBOMNRZQUQGA-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.37
Rot. Bonds6

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

4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine (PubChem CID 1486826) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine
PubChem CID1486826
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine
SMILESCOc1ccc(-c2cc(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1
InChIInChI=1S/C22H24N4O3/c1-29-20-8-4-17(5-9-20)21-14-22(24-23-21)18-10-12-25(13-11-18)15-16-2-6-19(7-3-16)26(27)28/h2-9,14,18H,10-13,15H2,1H3,(H,23,24)
InChIKeyNGBBOMNRZQUQGA-UHFFFAOYSA-N
XLogP4.37
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine?
The IUPAC name of 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine (CID 1486826) is 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine?
The canonical SMILES for 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine is COc1ccc(-c2cc(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1.
What is the InChIKey of 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine?
The InChIKey is NGBBOMNRZQUQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-20-8-4-17(5-9-20)21-14-22(24-23-21)18-10-12-25(13-11-18)15-16-2-6-19(7-3-16)26(27)28/h2-9,14,18H,10-13,15H2,1H3,(H,23,24).
What are the key properties of 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine?
4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine has a molecular weight of 392.46 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 1486826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).