4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol

C16H15FN4O — CID 139391741

IUPAC4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1n[nH]c(-c2ccc(N)cc2)c1F
InChIInChI=1S/C16H15FN4O/c1-9-8-12(22)6-7-13(9)19-16-14(17)15(20-21-16)10-2-4-11(18)5-3-10/h2-8,22H,18H2,1H3,(H2,19,20,21)
InChIKeyYCNKUSWRDVUAHY-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.56
Rot. Bonds3

About 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol

4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol (PubChem CID 139391741) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol
PubChem CID139391741
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1n[nH]c(-c2ccc(N)cc2)c1F
InChIInChI=1S/C16H15FN4O/c1-9-8-12(22)6-7-13(9)19-16-14(17)15(20-21-16)10-2-4-11(18)5-3-10/h2-8,22H,18H2,1H3,(H2,19,20,21)
InChIKeyYCNKUSWRDVUAHY-UHFFFAOYSA-N
XLogP3.56
TPSA86.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol?
The IUPAC name of 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol (CID 139391741) is 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol.
What is the SMILES notation for 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol?
The canonical SMILES for 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1n[nH]c(-c2ccc(N)cc2)c1F.
What is the InChIKey of 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol?
The InChIKey is YCNKUSWRDVUAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-9-8-12(22)6-7-13(9)19-16-14(17)15(20-21-16)10-2-4-11(18)5-3-10/h2-8,22H,18H2,1H3,(H2,19,20,21).
What are the key properties of 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol?
4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol has a molecular weight of 298.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-aminophenyl)-4-fluoro-1H-pyrazol-3-yl]amino]-3-methylphenol is sourced from PubChem (CID 139391741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).