4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol

C13H16FN3O2 — CID 103947895

IUPAC4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol
SMILESCOCCn1cc(NCc2cc(F)ccc2O)cn1
InChIInChI=1S/C13H16FN3O2/c1-19-5-4-17-9-12(8-16-17)15-7-10-6-11(14)2-3-13(10)18/h2-3,6,8-9,15,18H,4-5,7H2,1H3
InChIKeyPYNZKOZSJRCZNB-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.99
Rot. Bonds6

About 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol

4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol (PubChem CID 103947895) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol
PubChem CID103947895
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol
SMILESCOCCn1cc(NCc2cc(F)ccc2O)cn1
InChIInChI=1S/C13H16FN3O2/c1-19-5-4-17-9-12(8-16-17)15-7-10-6-11(14)2-3-13(10)18/h2-3,6,8-9,15,18H,4-5,7H2,1H3
InChIKeyPYNZKOZSJRCZNB-UHFFFAOYSA-N
XLogP1.99
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol (CID 103947895) is 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol is COCCn1cc(NCc2cc(F)ccc2O)cn1.
What is the InChIKey of 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol?
The InChIKey is PYNZKOZSJRCZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-19-5-4-17-9-12(8-16-17)15-7-10-6-11(14)2-3-13(10)18/h2-3,6,8-9,15,18H,4-5,7H2,1H3.
What are the key properties of 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol?
4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol has a molecular weight of 265.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol is sourced from PubChem (CID 103947895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).