2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol

C16H20FN3O — CID 154976024

IUPAC2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol
SMILESCCc1cc(NC(c2cc(F)ccc2O)C2CCC2)n[nH]1
InChIInChI=1S/C16H20FN3O/c1-2-12-9-15(20-19-12)18-16(10-4-3-5-10)13-8-11(17)6-7-14(13)21/h6-10,16,21H,2-5H2,1H3,(H2,18,19,20)
InChIKeyAMLWISSZYAYLJV-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.77
Rot. Bonds5

About 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol

2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol (PubChem CID 154976024) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol
PubChem CID154976024
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol
SMILESCCc1cc(NC(c2cc(F)ccc2O)C2CCC2)n[nH]1
InChIInChI=1S/C16H20FN3O/c1-2-12-9-15(20-19-12)18-16(10-4-3-5-10)13-8-11(17)6-7-14(13)21/h6-10,16,21H,2-5H2,1H3,(H2,18,19,20)
InChIKeyAMLWISSZYAYLJV-UHFFFAOYSA-N
XLogP3.77
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-{6-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-ethylamino]-4-methyl-pyridazin-3-yl}-phenol
CID 135525247
5-Fluoro-2-{6-[methyl-(2,2,6,6-tetramethyl-piperidin-4-yl)-amino]-pyridazin-3-yl}-phenol
CID 136253018
2-[6-[(3-Hydroxy-3-methylcyclobutyl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284643
5-fluoro-2-[[(6-fluoro-1H-indazol-3-yl)amino]methyl]phenol
CID 164613475
2-[6-(1-Ethyl-pyrrolidin-2-ylamino)-4-methyl-pyridazin-3-yl]-phenol
CID 136056102
2-{[4-(3-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]methyl}phenol
CID 49667936
3-[4,4-difluoro-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-5-ethyl-1H-pyrazole
CID 129068377
4,5-Difluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 136253043
3-fluoro-2-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)-5-(1H-pyrazol-4-yl)phenol
CID 136377179
5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(1H-pyrazol-4-yl)phenol
CID 136598235
4-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136598269
4,5-Difluoro-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 136626066

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol (CID 154976024) is 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol is CCc1cc(NC(c2cc(F)ccc2O)C2CCC2)n[nH]1.
What is the InChIKey of 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol?
The InChIKey is AMLWISSZYAYLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-2-12-9-15(20-19-12)18-16(10-4-3-5-10)13-8-11(17)6-7-14(13)21/h6-10,16,21H,2-5H2,1H3,(H2,18,19,20).
What are the key properties of 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol?
2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol has a molecular weight of 289.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 154976024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).