4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole

C21H20N4O4S — CID 54763233

IUPAC4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2cc(SC3CCCCC3)c(-c3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O4S/c26-24(27)16-11-12-18(19(13-16)25(28)29)23-14-20(30-17-9-5-2-6-10-17)21(22-23)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2
InChIKeyKDIHZUSVGQBUAQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.78
Rot. Bonds6

About 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole

4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole (PubChem CID 54763233) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole
PubChem CID54763233
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2cc(SC3CCCCC3)c(-c3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O4S/c26-24(27)16-11-12-18(19(13-16)25(28)29)23-14-20(30-17-9-5-2-6-10-17)21(22-23)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2
InChIKeyKDIHZUSVGQBUAQ-UHFFFAOYSA-N
XLogP5.78
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole?
The IUPAC name of 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole (CID 54763233) is 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole.
What is the SMILES notation for 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole?
The canonical SMILES for 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole is O=[N+]([O-])c1ccc(-n2cc(SC3CCCCC3)c(-c3ccccc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole?
The InChIKey is KDIHZUSVGQBUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-24(27)16-11-12-18(19(13-16)25(28)29)23-14-20(30-17-9-5-2-6-10-17)21(22-23)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2.
What are the key properties of 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole?
4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole has a molecular weight of 424.48 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-1-(2,4-dinitrophenyl)-3-phenylpyrazole is sourced from PubChem (CID 54763233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).