2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

C21H20N4O4S — CID 56543664

IUPAC2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCS(=O)CC1
InChIInChI=1S/C21H20N4O4S/c26-20(23-10-12-30(29)13-11-23)14-17-15-24(18-4-2-1-3-5-18)22-21(17)16-6-8-19(9-7-16)25(27)28/h1-9,15H,10-14H2
InChIKeyOMEAVKNLSQGDGR-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.58
Rot. Bonds5

About 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 56543664) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
PubChem CID56543664
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
SMILESO=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCS(=O)CC1
InChIInChI=1S/C21H20N4O4S/c26-20(23-10-12-30(29)13-11-23)14-17-15-24(18-4-2-1-3-5-18)22-21(17)16-6-8-19(9-7-16)25(27)28/h1-9,15H,10-14H2
InChIKeyOMEAVKNLSQGDGR-UHFFFAOYSA-N
XLogP2.58
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 78824612
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
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 55453582
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24610180
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55982904
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone (CID 56543664) is 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCS(=O)CC1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is OMEAVKNLSQGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-20(23-10-12-30(29)13-11-23)14-17-15-24(18-4-2-1-3-5-18)22-21(17)16-6-8-19(9-7-16)25(27)28/h1-9,15H,10-14H2.
What are the key properties of 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone?
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 424.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 56543664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).