4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol

C19H18FN3O2 — CID 52913302

IUPAC4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol
SMILESCc1cccc(C)c1-c1c(/C=N/O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C19H18FN3O2/c1-11-5-4-6-12(2)18(11)19-15(10-21-25)13(3)22-23(19)17-8-7-14(24)9-16(17)20/h4-10,24-25H,1-3H3/b21-10+
InChIKeyBIDAWGXJWGUDKH-UFFVCSGVSA-N
MW339.37 g/mol
LogP4.12
Rot. Bonds3

About 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol

4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol (PubChem CID 52913302) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol
PubChem CID52913302
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol
SMILESCc1cccc(C)c1-c1c(/C=N/O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C19H18FN3O2/c1-11-5-4-6-12(2)18(11)19-15(10-21-25)13(3)22-23(19)17-8-7-14(24)9-16(17)20/h4-10,24-25H,1-3H3/b21-10+
InChIKeyBIDAWGXJWGUDKH-UFFVCSGVSA-N
XLogP4.12
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol?
The IUPAC name of 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol (CID 52913302) is 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol.
What is the SMILES notation for 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol?
The canonical SMILES for 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol is Cc1cccc(C)c1-c1c(/C=N/O)c(C)nn1-c1ccc(O)cc1F.
What is the InChIKey of 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol?
The InChIKey is BIDAWGXJWGUDKH-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-11-5-4-6-12(2)18(11)19-15(10-21-25)13(3)22-23(19)17-8-7-14(24)9-16(17)20/h4-10,24-25H,1-3H3/b21-10+.
What are the key properties of 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol?
4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol has a molecular weight of 339.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dimethylphenyl)-4-[(E)-hydroxyiminomethyl]-3-methylpyrazol-1-yl]-3-fluorophenol is sourced from PubChem (CID 52913302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).