[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C22H22FN5O5S — CID 46589100

IUPAC[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O5S/c1-2-21-20(15-24-27(21)17-8-6-16(23)7-9-17)22(29)25-10-12-26(13-11-25)34(32,33)19-5-3-4-18(14-19)28(30)31/h3-9,14-15H,2,10-13H2,1H3
InChIKeySCUQEEMBLKIHNH-UHFFFAOYSA-N
MW487.51 g/mol
LogP2.63
Rot. Bonds6

About [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 46589100) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID46589100
Molecular FormulaC22H22FN5O5S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O5S/c1-2-21-20(15-24-27(21)17-8-6-16(23)7-9-17)22(29)25-10-12-26(13-11-25)34(32,33)19-5-3-4-18(14-19)28(30)31/h3-9,14-15H,2,10-13H2,1H3
InChIKeySCUQEEMBLKIHNH-UHFFFAOYSA-N
XLogP2.63
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 37273958
[4-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 51133320
[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 55575053
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 56815923
5-ethyl-1-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 55581735
(3,5-dimethylpiperidin-1-yl)-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]methanone
CID 46589101
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24629532
1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166052
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 55339444
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 46589100) is [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is CCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cnn1-c1ccc(F)cc1.
What is the InChIKey of [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is SCUQEEMBLKIHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c1-2-21-20(15-24-27(21)17-8-6-16(23)7-9-17)22(29)25-10-12-26(13-11-25)34(32,33)19-5-3-4-18(14-19)28(30)31/h3-9,14-15H,2,10-13H2,1H3.
What are the key properties of [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 487.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46589100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).