2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol

C16H20FN3O — CID 154976023

IUPAC2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol
SMILESCCn1nccc1NC(c1cc(F)ccc1O)C1CCC1
InChIInChI=1S/C16H20FN3O/c1-2-20-15(8-9-18-20)19-16(11-4-3-5-11)13-10-12(17)6-7-14(13)21/h6-11,16,19,21H,2-5H2,1H3
InChIKeyARRGFGJWHPEBIN-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.70
Rot. Bonds5

About 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol

2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol (PubChem CID 154976023) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol
PubChem CID154976023
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol
SMILESCCn1nccc1NC(c1cc(F)ccc1O)C1CCC1
InChIInChI=1S/C16H20FN3O/c1-2-20-15(8-9-18-20)19-16(11-4-3-5-11)13-10-12(17)6-7-14(13)21/h6-11,16,19,21H,2-5H2,1H3
InChIKeyARRGFGJWHPEBIN-UHFFFAOYSA-N
XLogP3.70
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol (CID 154976023) is 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol is CCn1nccc1NC(c1cc(F)ccc1O)C1CCC1.
What is the InChIKey of 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol?
The InChIKey is ARRGFGJWHPEBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-2-20-15(8-9-18-20)19-16(11-4-3-5-11)13-10-12(17)6-7-14(13)21/h6-11,16,19,21H,2-5H2,1H3.
What are the key properties of 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol?
2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol has a molecular weight of 289.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[(2-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 154976023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).