[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone

C21H20N4O3 — CID 1288695

IUPAC[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C21H20N4O3/c26-21(23-12-5-2-6-13-23)19-15-24(17-9-3-1-4-10-17)22-20(19)16-8-7-11-18(14-16)25(27)28/h1,3-4,7-11,14-15H,2,5-6,12-13H2
InChIKeyALWYYGCCXGNLKQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.07
Rot. Bonds4

About [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone

[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 1288695) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone
PubChem CID1288695
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIInChI=1S/C21H20N4O3/c26-21(23-12-5-2-6-13-23)19-15-24(17-9-3-1-4-10-17)22-20(19)16-8-7-11-18(14-16)25(27)28/h1,3-4,7-11,14-15H,2,5-6,12-13H2
InChIKeyALWYYGCCXGNLKQ-UHFFFAOYSA-N
XLogP4.07
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
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 [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone (CID 1288695) is [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone is O=C(c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCCC1.
What is the InChIKey of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is ALWYYGCCXGNLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21(23-12-5-2-6-13-23)19-15-24(17-9-3-1-4-10-17)22-20(19)16-8-7-11-18(14-16)25(27)28/h1,3-4,7-11,14-15H,2,5-6,12-13H2.
What are the key properties of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone?
[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 376.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1288695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).