4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol

C₁₉H₁₆FN₅O — CID 139391667

About 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol

4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol (PubChem CID 139391667) has the molecular formula C₁₉H₁₆FN₅O and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol.

Molecular Properties

• Compound Name: 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol
• PubChem CID: 139391667
• Molecular Formula: C₁₉H₁₆FN₅O
• Molecular Weight: 349.37 g/mol
• Exact Mass: 349.13
• IUPAC Name: 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol
• SMILES: Cc1cc(O)ccc1Nc1cc(-c2ccc(-n3cc(F)cn3)cc2)[nH]n1
• InChI: InChI=1S/C19H16FN5O/c1-12-8-16(26)6-7-17(12)22-19-9-18(23-24-19)13-2-4-15(5-3-13)25-11-14(20)10-21-25/h2-11,26H,1H3,(H2,22,23,24)
• InChIKey: PBZYJFWPMGGAEE-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 78.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.37
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?

The IUPAC name of 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol (CID 139391667) is 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol.

What is the SMILES notation for 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?

The canonical SMILES for 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1cc(-c2ccc(-n3cc(F)cn3)cc2)[nH]n1.

What is the InChIKey of 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?

The InChIKey is PBZYJFWPMGGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-12-8-16(26)6-7-17(12)22-19-9-18(23-24-19)13-2-4-15(5-3-13)25-11-14(20)10-21-25/h2-11,26H,1H3,(H2,22,23,24).

What are the key properties of 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?

4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol has a molecular weight of 349.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-(4-fluoropyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol is sourced from PubChem (CID 139391667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139391667 — identifiers, structure, computed properties (public domain)

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