1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol

C16H13N5O7 — CID 2755769

IUPAC1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol
SMILESCn1nccc1-c1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2.C6H3N3O7/c1-12-10(7-8-11-12)9-5-3-2-4-6-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-8H,1H3;1-2,10H
InChIKeyZUOMJDYLBDTZAM-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.20
Rot. Bonds4

About 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol

1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol (PubChem CID 2755769) has the molecular formula C16H13N5O7 and a molecular weight of 387.31 g/mol. Its IUPAC name is 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol
PubChem CID2755769
Molecular FormulaC16H13N5O7
Molecular Weight387.31 g/mol
Exact Mass387.08
IUPAC Name1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol
SMILESCn1nccc1-c1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2.C6H3N3O7/c1-12-10(7-8-11-12)9-5-3-2-4-6-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-8H,1H3;1-2,10H
InChIKeyZUOMJDYLBDTZAM-UHFFFAOYSA-N
XLogP3.20
TPSA167.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
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'}

Analyze 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol?
The IUPAC name of 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol (CID 2755769) is 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol.
What is the SMILES notation for 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol?
The canonical SMILES for 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol is Cn1nccc1-c1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol?
The InChIKey is ZUOMJDYLBDTZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C6H3N3O7/c1-12-10(7-8-11-12)9-5-3-2-4-6-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-8H,1H3;1-2,10H.
What are the key properties of 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol?
1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol has a molecular weight of 387.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol is sourced from PubChem (CID 2755769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).