1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone

C22H22N4O4 — CID 78824612

IUPAC1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCCC(O)C1
InChIInChI=1S/C22H22N4O4/c27-20-7-4-12-24(15-20)21(28)13-17-14-25(18-5-2-1-3-6-18)23-22(17)16-8-10-19(11-9-16)26(29)30/h1-3,5-6,8-11,14,20,27H,4,7,12-13,15H2
InChIKeyBWTDEKAYPXOWMW-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.97
Rot. Bonds5

About 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone

1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone (PubChem CID 78824612) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
PubChem CID78824612
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCCC(O)C1
InChIInChI=1S/C22H22N4O4/c27-20-7-4-12-24(15-20)21(28)13-17-14-25(18-5-2-1-3-6-18)23-22(17)16-8-10-19(11-9-16)26(29)30/h1-3,5-6,8-11,14,20,27H,4,7,12-13,15H2
InChIKeyBWTDEKAYPXOWMW-UHFFFAOYSA-N
XLogP2.97
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56543664
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 55453582
2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456327
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24610180
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 119108573
N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55982904
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577796
1-(azepan-1-yl)-3-(1,3-diphenylpyrazol-4-yl)propan-1-one
CID 46295896

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone (CID 78824612) is 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone is O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCCC(O)C1.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone?
The InChIKey is BWTDEKAYPXOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-20-7-4-12-24(15-20)21(28)13-17-14-25(18-5-2-1-3-6-18)23-22(17)16-8-10-19(11-9-16)26(29)30/h1-3,5-6,8-11,14,20,27H,4,7,12-13,15H2.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone?
1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone has a molecular weight of 406.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone is sourced from PubChem (CID 78824612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).