[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

C17H21N5O5S — CID 24673001

IUPAC[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1
InChIInChI=1S/C17H21N5O5S/c1-2-3-13-12-16(19-18-13)17(23)20-8-10-21(11-9-20)28(26,27)15-6-4-14(5-7-15)22(24)25/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)
InChIKeyUUIBGUZBXSAXIC-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.42
Rot. Bonds6

About [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 24673001) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID24673001
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1
InChIInChI=1S/C17H21N5O5S/c1-2-3-13-12-16(19-18-13)17(23)20-8-10-21(11-9-20)28(26,27)15-6-4-14(5-7-15)22(24)25/h4-7,12H,2-3,8-11H2,1H3,(H,18,19)
InChIKeyUUIBGUZBXSAXIC-UHFFFAOYSA-N
XLogP1.42
TPSA129.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.42
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

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55789875
(5-methyl-1H-pyrazol-3-yl)-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110328631
(4-ethylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20910824
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
4-[[4-(5-propyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 56811280
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 55339444
imidazo[1,2-a]pyridin-2-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26765089
2-(2-methoxyethoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39768937
[4-[(1S)-1-(4-methylphenyl)ethyl]piperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 51872024
1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 38664143
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
CID 26867736

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (CID 24673001) is [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is CCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1.
What is the InChIKey of [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is UUIBGUZBXSAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-2-3-13-12-16(19-18-13)17(23)20-8-10-21(11-9-20)28(26,27)15-6-4-14(5-7-15)22(24)25/h4-7,12H,2-3,8-11H2,1H3,(H,18,19).
What are the key properties of [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 407.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 24673001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).