(2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene

C19H18N8O8 — CID 13112668

IUPAC(2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C19H18N8O8/c1-11-18(2,3)19(4,22-20-14-7-5-12(24(28)29)9-16(14)26(32)33)23(21-11)15-8-6-13(25(30)31)10-17(15)27(34)35/h5-10H,1-4H3/b22-20+
InChIKeySWPCHTWQHUWULZ-LSDHQDQOSA-N
MW486.40 g/mol
LogP5.04
Rot. Bonds7

About (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene

(2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene (PubChem CID 13112668) has the molecular formula C19H18N8O8 and a molecular weight of 486.40 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene
PubChem CID13112668
Molecular FormulaC19H18N8O8
Molecular Weight486.40 g/mol
Exact Mass486.12
IUPAC Name(2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C19H18N8O8/c1-11-18(2,3)19(4,22-20-14-7-5-12(24(28)29)9-16(14)26(32)33)23(21-11)15-8-6-13(25(30)31)10-17(15)27(34)35/h5-10H,1-4H3/b22-20+
InChIKeySWPCHTWQHUWULZ-LSDHQDQOSA-N
XLogP5.04
TPSA212.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene?
The IUPAC name of (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene (CID 13112668) is (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene.
What is the SMILES notation for (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene?
The canonical SMILES for (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene is CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1(C)C.
What is the InChIKey of (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene?
The InChIKey is SWPCHTWQHUWULZ-LSDHQDQOSA-N. The full InChI is InChI=1S/C19H18N8O8/c1-11-18(2,3)19(4,22-20-14-7-5-12(24(28)29)9-16(14)26(32)33)23(21-11)15-8-6-13(25(30)31)10-17(15)27(34)35/h5-10H,1-4H3/b22-20+.
What are the key properties of (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene?
(2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene has a molecular weight of 486.40 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-[2-(2,4-dinitrophenyl)-3,4,4,5-tetramethylpyrazol-3-yl]diazene is sourced from PubChem (CID 13112668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).