4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one

C13H17N3O2 — CID 115068897

IUPAC4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one
SMILESCOc1ccccc1Cn1[nH]cc(CCN)c1=O
InChIInChI=1S/C13H17N3O2/c1-18-12-5-3-2-4-11(12)9-16-13(17)10(6-7-14)8-15-16/h2-5,8,15H,6-7,9,14H2,1H3
InChIKeyJZTANACVHZHRNG-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.73
Rot. Bonds5

About 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one

4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one (PubChem CID 115068897) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one
PubChem CID115068897
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one
SMILESCOc1ccccc1Cn1[nH]cc(CCN)c1=O
InChIInChI=1S/C13H17N3O2/c1-18-12-5-3-2-4-11(12)9-16-13(17)10(6-7-14)8-15-16/h2-5,8,15H,6-7,9,14H2,1H3
InChIKeyJZTANACVHZHRNG-UHFFFAOYSA-N
XLogP0.73
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068896
2-(2-methoxyphenyl)ethanamine;hydrochloride
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4-[(2-methoxyphenyl)methyl]-1H-quinoxaline-2,3-dione
CID 19980277
2-[2-[(2-methoxyphenoxy)methyl]phenyl]ethanamine
CID 115464876
2-(2-bromo-3-methoxyphenyl)ethanamine
CID 83711367
5-methoxy-3-[(2-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208271
7-[(2-methoxyphenyl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946385
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 82117381
2-(3-methoxy-2-methylsulfonylphenyl)ethanamine
CID 117330971
5-(aminomethyl)-3-[(2-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 75365946
6-amino-1-[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 78236637

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one (CID 115068897) is 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one is COc1ccccc1Cn1[nH]cc(CCN)c1=O.
What is the InChIKey of 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is JZTANACVHZHRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-18-12-5-3-2-4-11(12)9-16-13(17)10(6-7-14)8-15-16/h2-5,8,15H,6-7,9,14H2,1H3.
What are the key properties of 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one?
4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 247.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 115068897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).