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

C12H14FN3O — CID 154976026

IUPAC2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol
SMILESCCc1cc(NCc2cc(F)ccc2O)n[nH]1
InChIInChI=1S/C12H14FN3O/c1-2-10-6-12(16-15-10)14-7-8-5-9(13)3-4-11(8)17/h3-6,17H,2,7H2,1H3,(H2,14,15,16)
InChIKeyAFVLJOADXOHLGQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.43
Rot. Bonds4

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

2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol (PubChem CID 154976026) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol
PubChem CID154976026
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol
SMILESCCc1cc(NCc2cc(F)ccc2O)n[nH]1
InChIInChI=1S/C12H14FN3O/c1-2-10-6-12(16-15-10)14-7-8-5-9(13)3-4-11(8)17/h3-6,17H,2,7H2,1H3,(H2,14,15,16)
InChIKeyAFVLJOADXOHLGQ-UHFFFAOYSA-N
XLogP2.43
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.43
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

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-(6-(Methylamino)pyridazin-3-yl)phenol
CID 136145557
5-(2-methoxyphenyl)-N-methyl-1H-pyrazol-3-amine
CID 54594813
2-{[4-(3-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]methyl}phenol
CID 49667936
2-(5-amino-1H-pyrazol-3-yl)phenol
CID 135633799
1-(2,5-Dimethylpyrazol-3-yl)-3-[(2-hydroxyphenyl)methyl]urea
CID 53544990
1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine
CID 67386746
2-[4,4-difluoro-1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]-4-fluorophenol
CID 67471082
3-[4,4-difluoro-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]-5-ethyl-1H-pyrazole
CID 129068377
5-Fluoro-2-[5-(2-fluoroanilino)-1,3-dimethylpyrazol-4-yl]phenol
CID 132051472
2-(3-Amino-1H-pyrazol-5-yl)-4-fluorophenol
CID 136321256

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol (CID 154976026) is 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol is CCc1cc(NCc2cc(F)ccc2O)n[nH]1.
What is the InChIKey of 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol?
The InChIKey is AFVLJOADXOHLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-10-6-12(16-15-10)14-7-8-5-9(13)3-4-11(8)17/h3-6,17H,2,7H2,1H3,(H2,14,15,16).
What are the key properties of 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol?
2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol has a molecular weight of 235.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-ethyl-1H-pyrazol-3-yl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 154976026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).