N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide

C18H23N5O5S — CID 34353997

IUPACN-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C18H23N5O5S/c1-2-12-29(27,28)20-14-6-9-21(10-7-14)18(24)17-8-11-22(19-17)15-4-3-5-16(13-15)23(25)26/h3-5,8,11,13-14,20H,2,6-7,9-10,12H2,1H3
InChIKeyAICNNFLHAHELEK-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.71
Rot. Bonds7

About N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 34353997) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID34353997
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC NameN-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C18H23N5O5S/c1-2-12-29(27,28)20-14-6-9-21(10-7-14)18(24)17-8-11-22(19-17)15-4-3-5-16(13-15)23(25)26/h3-5,8,11,13-14,20H,2,6-7,9-10,12H2,1H3
InChIKeyAICNNFLHAHELEK-UHFFFAOYSA-N
XLogP1.71
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
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-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 110911462
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
cyclopropyl-[3,3-dimethyl-4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 75400922
[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996077
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 39928572
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide
CID 95990411
(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55905608
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 55667246

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide (CID 34353997) is N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is AICNNFLHAHELEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-2-12-29(27,28)20-14-6-9-21(10-7-14)18(24)17-8-11-22(19-17)15-4-3-5-16(13-15)23(25)26/h3-5,8,11,13-14,20H,2,6-7,9-10,12H2,1H3.
What are the key properties of N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 421.48 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 34353997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).