2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one

C15H21N7O5S — CID 19536645

IUPAC2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1c([N+](=O)[O-])cnn1C(C)C(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C15H21N7O5S/c1-11-14(22(24)25)9-17-21(11)12(2)15(23)19-4-6-20(7-5-19)28(26,27)13-8-16-18(3)10-13/h8-10,12H,4-7H2,1-3H3
InChIKeyWJLUQXOXDPSDJM-UHFFFAOYSA-N
MW411.44 g/mol
LogP-0.07
Rot. Bonds5

About 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one

2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 19536645) has the molecular formula C15H21N7O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID19536645
Molecular FormulaC15H21N7O5S
Molecular Weight411.44 g/mol
Exact Mass411.13
IUPAC Name2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1c([N+](=O)[O-])cnn1C(C)C(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C15H21N7O5S/c1-11-14(22(24)25)9-17-21(11)12(2)15(23)19-4-6-20(7-5-19)28(26,27)13-8-16-18(3)10-13/h8-10,12H,4-7H2,1-3H3
InChIKeyWJLUQXOXDPSDJM-UHFFFAOYSA-N
XLogP-0.07
TPSA136.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methoxy-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536119
1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536167
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536638
2-(4-chloro-5-methylpyrazol-1-yl)-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536432
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 19574201
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536121
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one
CID 19553745
N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine
CID 133340791
[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19478252
1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470992
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279365
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one (CID 19536645) is 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is Cc1c([N+](=O)[O-])cnn1C(C)C(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is WJLUQXOXDPSDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O5S/c1-11-14(22(24)25)9-17-21(11)12(2)15(23)19-4-6-20(7-5-19)28(26,27)13-8-16-18(3)10-13/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 411.44 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 19536645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).