(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone

C22H22N4O3 — CID 71824820

IUPAC(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N4O3/c27-22(25-12-10-17(11-13-25)14-16-4-2-1-3-5-16)20-15-23-24-21(20)18-6-8-19(9-7-18)26(28)29/h1-9,15,17H,10-14H2,(H,23,24)
InChIKeyBVTZLXWFJHGTOP-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.08
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone

(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 71824820) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone
PubChem CID71824820
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N4O3/c27-22(25-12-10-17(11-13-25)14-16-4-2-1-3-5-16)20-15-23-24-21(20)18-6-8-19(9-7-18)26(28)29/h1-9,15,17H,10-14H2,(H,23,24)
InChIKeyBVTZLXWFJHGTOP-UHFFFAOYSA-N
XLogP4.08
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.08
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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Related Compounds

(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
1-[4-[4-[5-(4-nitrophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 71824798
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 79030002
(4-aminopiperidin-1-yl)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119376653
[3-[benzyl(methyl)amino]pyrrolidin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 166216627
(4-methylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 60712084
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7344136
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone (CID 71824820) is (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is BVTZLXWFJHGTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(25-12-10-17(11-13-25)14-16-4-2-1-3-5-16)20-15-23-24-21(20)18-6-8-19(9-7-18)26(28)29/h1-9,15,17H,10-14H2,(H,23,24).
What are the key properties of (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 390.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 71824820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).