1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole

C15H9N5O6 — CID 4249116

IUPAC1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9N5O6/c21-18(22)12-6-13(19(23)24)15(14(7-12)20(25)26)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-9H
InChIKeyCQFNMVZADWUPSL-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.26
Rot. Bonds5

About 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole

1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole (PubChem CID 4249116) has the molecular formula C15H9N5O6 and a molecular weight of 355.27 g/mol. Its IUPAC name is 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole.

Molecular Properties

Compound Name1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole
PubChem CID4249116
Molecular FormulaC15H9N5O6
Molecular Weight355.27 g/mol
Exact Mass355.06
IUPAC Name1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9N5O6/c21-18(22)12-6-13(19(23)24)15(14(7-12)20(25)26)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-9H
InChIKeyCQFNMVZADWUPSL-UHFFFAOYSA-N
XLogP3.26
TPSA147.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole?
The IUPAC name of 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole (CID 4249116) is 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole.
What is the SMILES notation for 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole?
The canonical SMILES for 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole is O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cnn(-c3ccccc3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole?
The InChIKey is CQFNMVZADWUPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O6/c21-18(22)12-6-13(19(23)24)15(14(7-12)20(25)26)10-8-16-17(9-10)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole?
1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole has a molecular weight of 355.27 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(2,4,6-trinitrophenyl)pyrazole is sourced from PubChem (CID 4249116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).