4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one

C13H16FN3O2 — CID 63275404

IUPAC4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one
SMILESCOCc1c(N)c(=O)n(Cc2ccc(F)cc2)n1C
InChIInChI=1S/C13H16FN3O2/c1-16-11(8-19-2)12(15)13(18)17(16)7-9-3-5-10(14)6-4-9/h3-6H,7-8,15H2,1-2H3
InChIKeyZRYDNGDMYUOUMI-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.10
Rot. Bonds4

About 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one

4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one (PubChem CID 63275404) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one
PubChem CID63275404
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one
SMILESCOCc1c(N)c(=O)n(Cc2ccc(F)cc2)n1C
InChIInChI=1S/C13H16FN3O2/c1-16-11(8-19-2)12(15)13(18)17(16)7-9-3-5-10(14)6-4-9/h3-6H,7-8,15H2,1-2H3
InChIKeyZRYDNGDMYUOUMI-UHFFFAOYSA-N
XLogP1.10
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one (CID 63275404) is 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one is COCc1c(N)c(=O)n(Cc2ccc(F)cc2)n1C.
What is the InChIKey of 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one?
The InChIKey is ZRYDNGDMYUOUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-16-11(8-19-2)12(15)13(18)17(16)7-9-3-5-10(14)6-4-9/h3-6H,7-8,15H2,1-2H3.
What are the key properties of 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one?
4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one has a molecular weight of 265.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-fluorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one is sourced from PubChem (CID 63275404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).