4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid

C16H13FN6O2 — CID 162739679

IUPAC4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid
SMILESNc1nn(-c2ccc(C(=O)O)cc2)c(N)c1/N=N/c1ccccc1F
InChIInChI=1S/C16H13FN6O2/c17-11-3-1-2-4-12(11)20-21-13-14(18)22-23(15(13)19)10-7-5-9(6-8-10)16(24)25/h1-8H,19H2,(H2,18,22)(H,24,25)/b21-20+
InChIKeyQYGXIDQVGLOEFT-QZQOTICOSA-N
MW340.32 g/mol
LogP3.29
Rot. Bonds4

About 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid

4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid (PubChem CID 162739679) has the molecular formula C16H13FN6O2 and a molecular weight of 340.32 g/mol. Its IUPAC name is 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid
PubChem CID162739679
Molecular FormulaC16H13FN6O2
Molecular Weight340.32 g/mol
Exact Mass340.11
IUPAC Name4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid
SMILESNc1nn(-c2ccc(C(=O)O)cc2)c(N)c1/N=N/c1ccccc1F
InChIInChI=1S/C16H13FN6O2/c17-11-3-1-2-4-12(11)20-21-13-14(18)22-23(15(13)19)10-7-5-9(6-8-10)16(24)25/h1-8H,19H2,(H2,18,22)(H,24,25)/b21-20+
InChIKeyQYGXIDQVGLOEFT-QZQOTICOSA-N
XLogP3.29
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid (CID 162739679) is 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid is Nc1nn(-c2ccc(C(=O)O)cc2)c(N)c1/N=N/c1ccccc1F.
What is the InChIKey of 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is QYGXIDQVGLOEFT-QZQOTICOSA-N. The full InChI is InChI=1S/C16H13FN6O2/c17-11-3-1-2-4-12(11)20-21-13-14(18)22-23(15(13)19)10-7-5-9(6-8-10)16(24)25/h1-8H,19H2,(H2,18,22)(H,24,25)/b21-20+.
What are the key properties of 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid?
4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 340.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 162739679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).