4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C20H23N7O4S — CID 121072535

IUPAC4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(C)n2)n1
InChIInChI=1S/C20H23N7O4S/c1-14-11-15(2)26(23-14)20-13-19(21-16(3)22-20)24-7-9-25(10-8-24)32(30,31)18-6-4-5-17(12-18)27(28)29/h4-6,11-13H,7-10H2,1-3H3
InChIKeyJSGRSVNLQHYPCB-UHFFFAOYSA-N
MW457.52 g/mol
LogP2.01
Rot. Bonds5

About 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121072535) has the molecular formula C20H23N7O4S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID121072535
Molecular FormulaC20H23N7O4S
Molecular Weight457.52 g/mol
Exact Mass457.15
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(C)n2)n1
InChIInChI=1S/C20H23N7O4S/c1-14-11-15(2)26(23-14)20-13-19(21-16(3)22-20)24-7-9-25(10-8-24)32(30,31)18-6-4-5-17(12-18)27(28)29/h4-6,11-13H,7-10H2,1-3H3
InChIKeyJSGRSVNLQHYPCB-UHFFFAOYSA-N
XLogP2.01
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.01
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-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
N-[4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 121072447
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122338163
4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonyl-1,2-oxazole
CID 122338151
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345643
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 50946302
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 122338134
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072521
N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 121032150
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 121072535) is 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc(C)n2)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is JSGRSVNLQHYPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4S/c1-14-11-15(2)26(23-14)20-13-19(21-16(3)22-20)24-7-9-25(10-8-24)32(30,31)18-6-4-5-17(12-18)27(28)29/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 457.52 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121072535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).