3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine

C19H20N6O2 — CID 135843163

IUPAC3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine
SMILESCC(C)(C)c1nn(-c2ccccc2)c(N)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O2/c1-19(2,3)17-16(18(20)24(23-17)14-7-5-4-6-8-14)22-21-13-9-11-15(12-10-13)25(26)27/h4-12H,20H2,1-3H3/b22-21+
InChIKeyGRJCHXNXXGDZOZ-QURGRASLSA-N
MW364.41 g/mol
LogP5.08
Rot. Bonds4

About 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine

3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine (PubChem CID 135843163) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine
PubChem CID135843163
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine
SMILESCC(C)(C)c1nn(-c2ccccc2)c(N)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O2/c1-19(2,3)17-16(18(20)24(23-17)14-7-5-4-6-8-14)22-21-13-9-11-15(12-10-13)25(26)27/h4-12H,20H2,1-3H3/b22-21+
InChIKeyGRJCHXNXXGDZOZ-QURGRASLSA-N
XLogP5.08
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine?
The IUPAC name of 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine (CID 135843163) is 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine is CC(C)(C)c1nn(-c2ccccc2)c(N)c1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine?
The InChIKey is GRJCHXNXXGDZOZ-QURGRASLSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-19(2,3)17-16(18(20)24(23-17)14-7-5-4-6-8-14)22-21-13-9-11-15(12-10-13)25(26)27/h4-12H,20H2,1-3H3/b22-21+.
What are the key properties of 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine?
3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine has a molecular weight of 364.41 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(4-nitrophenyl)diazenyl]-1-phenylpyrazol-5-amine is sourced from PubChem (CID 135843163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).