3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one

C14H15N3O4 — CID 112536589

IUPAC3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one
SMILESNCc1cc(=O)[nH]n1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O4/c15-7-10-6-13(18)16-17(10)14(19)4-2-9-1-3-11-12(5-9)21-8-20-11/h1,3,5-6H,2,4,7-8,15H2,(H,16,18)
InChIKeyFDUKTEABOJPJLC-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.64
Rot. Bonds4

About 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one

3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one (PubChem CID 112536589) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one
PubChem CID112536589
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one
SMILESNCc1cc(=O)[nH]n1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O4/c15-7-10-6-13(18)16-17(10)14(19)4-2-9-1-3-11-12(5-9)21-8-20-11/h1,3,5-6H,2,4,7-8,15H2,(H,16,18)
InChIKeyFDUKTEABOJPJLC-UHFFFAOYSA-N
XLogP0.64
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one
CID 112536467
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
4-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2-oxobutanamide
CID 58348844
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one?
The IUPAC name of 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one (CID 112536589) is 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one?
The canonical SMILES for 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one is NCc1cc(=O)[nH]n1C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one?
The InChIKey is FDUKTEABOJPJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-7-10-6-13(18)16-17(10)14(19)4-2-9-1-3-11-12(5-9)21-8-20-11/h1,3,5-6H,2,4,7-8,15H2,(H,16,18).
What are the key properties of 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one?
3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one has a molecular weight of 289.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one is sourced from PubChem (CID 112536589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).