4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole

C21H25N3O4S — CID 22771609

IUPAC4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25N3O4S/c1-13-20(21-10-15-7-16(11-21)9-17(8-15)12-21)14(2)23(22-13)29(27,28)19-6-4-3-5-18(19)24(25)26/h3-6,15-17H,7-12H2,1-2H3
InChIKeyWPYBWDVTNZKTEL-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.11
Rot. Bonds4

About 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole

4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole (PubChem CID 22771609) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole
PubChem CID22771609
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25N3O4S/c1-13-20(21-10-15-7-16(11-21)9-17(8-15)12-21)14(2)23(22-13)29(27,28)19-6-4-3-5-18(19)24(25)26/h3-6,15-17H,7-12H2,1-2H3
InChIKeyWPYBWDVTNZKTEL-UHFFFAOYSA-N
XLogP4.11
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 4769720
1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36918964
3-methyl-2-(2-nitrophenyl)sulfonyl-2-azaspiro[4.5]decane
CID 177419230
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole?
The IUPAC name of 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole (CID 22771609) is 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole.
What is the SMILES notation for 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole?
The canonical SMILES for 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole is Cc1nn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole?
The InChIKey is WPYBWDVTNZKTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13-20(21-10-15-7-16(11-21)9-17(8-15)12-21)14(2)23(22-13)29(27,28)19-6-4-3-5-18(19)24(25)26/h3-6,15-17H,7-12H2,1-2H3.
What are the key properties of 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole?
4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole has a molecular weight of 415.52 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole is sourced from PubChem (CID 22771609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).