4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine

C18H18N8O6S — CID 121072515

IUPAC4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N8O6S/c1-13-15(25(27)28)9-14(10-16(13)26(29)30)33(31,32)23-7-5-22(6-8-23)17-11-18(20-12-19-17)24-4-2-3-21-24/h2-4,9-12H,5-8H2,1H3
InChIKeyLMDPTMIJKIXRLM-UHFFFAOYSA-N
MW474.46 g/mol
LogP1.30
Rot. Bonds6

About 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine

4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine (PubChem CID 121072515) has the molecular formula C18H18N8O6S and a molecular weight of 474.46 g/mol. Its IUPAC name is 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
PubChem CID121072515
Molecular FormulaC18H18N8O6S
Molecular Weight474.46 g/mol
Exact Mass474.11
IUPAC Name4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N8O6S/c1-13-15(25(27)28)9-14(10-16(13)26(29)30)33(31,32)23-7-5-22(6-8-23)17-11-18(20-12-19-17)24-4-2-3-21-24/h2-4,9-12H,5-8H2,1H3
InChIKeyLMDPTMIJKIXRLM-UHFFFAOYSA-N
XLogP1.30
TPSA170.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337415
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072521
4-pyrazol-1-yl-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121072473
6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122337394
4-[4-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337413
3-(4-ethylpiperazin-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121038128
4-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337353
3-cyclopropyl-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122279758
4,5-dimethyl-6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 146074558
4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122337914
5-(1-methylpyrazol-4-yl)sulfonyl-2-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932945
4-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920545

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine?
The IUPAC name of 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine (CID 121072515) is 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine?
The canonical SMILES for 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine is Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine?
The InChIKey is LMDPTMIJKIXRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O6S/c1-13-15(25(27)28)9-14(10-16(13)26(29)30)33(31,32)23-7-5-22(6-8-23)17-11-18(20-12-19-17)24-4-2-3-21-24/h2-4,9-12H,5-8H2,1H3.
What are the key properties of 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine?
4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine has a molecular weight of 474.46 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine is sourced from PubChem (CID 121072515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).