(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C15H21N7O5S — CID 19479040

IUPAC(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N7O5S/c1-10-13(22(24)25)14(19(4)17-10)15(23)20-5-7-21(8-6-20)28(26,27)12-9-16-18(3)11(12)2/h9H,5-8H2,1-4H3
InChIKeyOUOWVEPROZFVDM-UHFFFAOYSA-N
MW411.44 g/mol
LogP-0.17
Rot. Bonds4

About (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 19479040) has the molecular formula C15H21N7O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID19479040
Molecular FormulaC15H21N7O5S
Molecular Weight411.44 g/mol
Exact Mass411.13
IUPAC Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N7O5S/c1-10-13(22(24)25)14(19(4)17-10)15(23)20-5-7-21(8-6-20)28(26,27)12-9-16-18(3)11(12)2/h9H,5-8H2,1-4H3
InChIKeyOUOWVEPROZFVDM-UHFFFAOYSA-N
XLogP-0.17
TPSA136.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 5-0.17
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

(4-bromo-1,3-dimethylpyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479016
1,4-bis[(1,5-dimethylpyrazol-4-yl)sulfonyl]piperazine
CID 19582904
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531348
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19540353
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536121
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279392
[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472557
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527683
[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 22772856
[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515203
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 19479040) is (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cc1nn(C)c(C(=O)N2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)c1[N+](=O)[O-].
What is the InChIKey of (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is OUOWVEPROZFVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O5S/c1-10-13(22(24)25)14(19(4)17-10)15(23)20-5-7-21(8-6-20)28(26,27)12-9-16-18(3)11(12)2/h9H,5-8H2,1-4H3.
What are the key properties of (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 411.44 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 19479040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).