1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole

C17H13N7O4 — CID 15890005

IUPAC1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(Cn2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O4/c1-11-17(24(27)28)16(10-21-15-5-3-2-4-14(15)18-20-21)22(19-11)12-6-8-13(9-7-12)23(25)26/h2-9H,10H2,1H3
InChIKeyVOOAAZJGXOVINU-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.79
Rot. Bonds5

About 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole

1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole (PubChem CID 15890005) has the molecular formula C17H13N7O4 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole
PubChem CID15890005
Molecular FormulaC17H13N7O4
Molecular Weight379.34 g/mol
Exact Mass379.10
IUPAC Name1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(Cn2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O4/c1-11-17(24(27)28)16(10-21-15-5-3-2-4-14(15)18-20-21)22(19-11)12-6-8-13(9-7-12)23(25)26/h2-9H,10H2,1H3
InChIKeyVOOAAZJGXOVINU-UHFFFAOYSA-N
XLogP2.79
TPSA134.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole?
The IUPAC name of 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole (CID 15890005) is 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(Cn2nnc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole?
The InChIKey is VOOAAZJGXOVINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O4/c1-11-17(24(27)28)16(10-21-15-5-3-2-4-14(15)18-20-21)22(19-11)12-6-8-13(9-7-12)23(25)26/h2-9H,10H2,1H3.
What are the key properties of 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole?
1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole has a molecular weight of 379.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole is sourced from PubChem (CID 15890005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).