1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one

C17H25N7O5S — CID 19560308

IUPAC1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3nc([N+](=O)[O-])cc3C)CC2)c(C)n1
InChIInChI=1S/C17H25N7O5S/c1-4-21-12-15(14(3)18-21)30(28,29)22-9-7-20(8-10-22)17(25)5-6-23-13(2)11-16(19-23)24(26)27/h11-12H,4-10H2,1-3H3
InChIKeyAALVTNALLCMNSK-UHFFFAOYSA-N
MW439.50 g/mol
LogP0.55
Rot. Bonds7

About 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (PubChem CID 19560308) has the molecular formula C17H25N7O5S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
PubChem CID19560308
Molecular FormulaC17H25N7O5S
Molecular Weight439.50 g/mol
Exact Mass439.16
IUPAC Name1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3nc([N+](=O)[O-])cc3C)CC2)c(C)n1
InChIInChI=1S/C17H25N7O5S/c1-4-21-12-15(14(3)18-21)30(28,29)22-9-7-20(8-10-22)17(25)5-6-23-13(2)11-16(19-23)24(26)27/h11-12H,4-10H2,1-3H3
InChIKeyAALVTNALLCMNSK-UHFFFAOYSA-N
XLogP0.55
TPSA136.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 50.55
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

1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(3-nitropyrazol-1-yl)propan-1-one
CID 19560144
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560260
3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19560216
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279392
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19528068
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536170
(4-bromo-1-ethylpyrazol-5-yl)-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19478928
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560297
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472438
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536122

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (CID 19560308) is 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is CCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3nc([N+](=O)[O-])cc3C)CC2)c(C)n1.
What is the InChIKey of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The InChIKey is AALVTNALLCMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O5S/c1-4-21-12-15(14(3)18-21)30(28,29)22-9-7-20(8-10-22)17(25)5-6-23-13(2)11-16(19-23)24(26)27/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one has a molecular weight of 439.50 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19560308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).