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

C13H16ClN3O2 — CID 63276802

IUPAC4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one
SMILESCOCc1c(N)c(=O)n(Cc2ccccc2Cl)n1C
InChIInChI=1S/C13H16ClN3O2/c1-16-11(8-19-2)12(15)13(18)17(16)7-9-5-3-4-6-10(9)14/h3-6H,7-8,15H2,1-2H3
InChIKeyXMIFLAGGKGMDKO-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.62
Rot. Bonds4

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

4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one (PubChem CID 63276802) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one
PubChem CID63276802
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one
SMILESCOCc1c(N)c(=O)n(Cc2ccccc2Cl)n1C
InChIInChI=1S/C13H16ClN3O2/c1-16-11(8-19-2)12(15)13(18)17(16)7-9-5-3-4-6-10(9)14/h3-6H,7-8,15H2,1-2H3
InChIKeyXMIFLAGGKGMDKO-UHFFFAOYSA-N
XLogP1.62
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one (CID 63276802) is 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one is COCc1c(N)c(=O)n(Cc2ccccc2Cl)n1C.
What is the InChIKey of 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one?
The InChIKey is XMIFLAGGKGMDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-16-11(8-19-2)12(15)13(18)17(16)7-9-5-3-4-6-10(9)14/h3-6H,7-8,15H2,1-2H3.
What are the key properties of 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one?
4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one has a molecular weight of 281.74 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-1-methylpyrazol-3-one is sourced from PubChem (CID 63276802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).