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

C14H18FN3O2 — CID 63278593

IUPAC4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one
SMILESCCn1c(COC)c(N)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C14H18FN3O2/c1-3-17-12(9-20-2)13(16)14(19)18(17)8-10-5-4-6-11(15)7-10/h4-7H,3,8-9,16H2,1-2H3
InChIKeyCOEQXXGDGAHXTJ-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.59
Rot. Bonds5

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

4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one (PubChem CID 63278593) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one
PubChem CID63278593
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one
SMILESCCn1c(COC)c(N)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C14H18FN3O2/c1-3-17-12(9-20-2)13(16)14(19)18(17)8-10-5-4-6-11(15)7-10/h4-7H,3,8-9,16H2,1-2H3
InChIKeyCOEQXXGDGAHXTJ-UHFFFAOYSA-N
XLogP1.59
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one?
The IUPAC name of 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one (CID 63278593) is 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one.
What is the SMILES notation for 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one?
The canonical SMILES for 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one is CCn1c(COC)c(N)c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one?
The InChIKey is COEQXXGDGAHXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-3-17-12(9-20-2)13(16)14(19)18(17)8-10-5-4-6-11(15)7-10/h4-7H,3,8-9,16H2,1-2H3.
What are the key properties of 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one?
4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one has a molecular weight of 279.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-2-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrazol-3-one is sourced from PubChem (CID 63278593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).