4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine

C16H14N6O2 — CID 135431530

IUPAC4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine
SMILESNc1nn(-c2ccccc2)c(N)c1/N=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N6O2/c17-15-14(16(18)22(21-15)11-4-2-1-3-5-11)20-19-10-6-7-12-13(8-10)24-9-23-12/h1-8H,9,18H2,(H2,17,21)/b20-19+
InChIKeyXMHTUTLCTOYCSL-FMQUCBEESA-N
MW322.33 g/mol
LogP3.18
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine

4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine (PubChem CID 135431530) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine
PubChem CID135431530
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine
SMILESNc1nn(-c2ccccc2)c(N)c1/N=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N6O2/c17-15-14(16(18)22(21-15)11-4-2-1-3-5-11)20-19-10-6-7-12-13(8-10)24-9-23-12/h1-8H,9,18H2,(H2,17,21)/b20-19+
InChIKeyXMHTUTLCTOYCSL-FMQUCBEESA-N
XLogP3.18
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine (CID 135431530) is 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine is Nc1nn(-c2ccccc2)c(N)c1/N=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine?
The InChIKey is XMHTUTLCTOYCSL-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N6O2/c17-15-14(16(18)22(21-15)11-4-2-1-3-5-11)20-19-10-6-7-12-13(8-10)24-9-23-12/h1-8H,9,18H2,(H2,17,21)/b20-19+.
What are the key properties of 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine?
4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine has a molecular weight of 322.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yldiazenyl)-1-phenylpyrazole-3,5-diamine is sourced from PubChem (CID 135431530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).