(3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one

C17H18N4O5 — CID 95195208

IUPAC(3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)NCCN1C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
InChIInChI=1S/C17H18N4O5/c1-10-16(22)18-4-5-21(10)17(23)13-6-11(19-20-13)8-24-12-2-3-14-15(7-12)26-9-25-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,22)(H,19,20)/t10-/m0/s1
InChIKeyYAOBCRFIMOVFEG-JTQLQIEISA-N
MW358.35 g/mol
LogP0.68
Rot. Bonds4

About (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one

(3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one (PubChem CID 95195208) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
PubChem CID95195208
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name(3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)NCCN1C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
InChIInChI=1S/C17H18N4O5/c1-10-16(22)18-4-5-21(10)17(23)13-6-11(19-20-13)8-24-12-2-3-14-15(7-12)26-9-25-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,22)(H,19,20)/t10-/m0/s1
InChIKeyYAOBCRFIMOVFEG-JTQLQIEISA-N
XLogP0.68
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
CID 95195206
[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
CID 95207006
[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 45238640
(3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one
CID 97153374
5-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
CID 25286392
3-methyl-4-[2-(4-methylphenoxy)acetyl]piperazin-2-one
CID 63078352
4-[2-(4-ethoxyphenoxy)acetyl]-3-methylpiperazin-2-one
CID 63373690
5-(2-methyl-3-oxopiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120685364
4-(3-hydroxypyridine-2-carbonyl)-3-methylpiperazin-2-one
CID 63607605
(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
CID 72863659
4-(2-fluoropyridine-4-carbonyl)-3-methylpiperazin-2-one
CID 55219534
2-(1,3-benzodioxol-5-yloxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 17310233

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one (CID 95195208) is (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)NCCN1C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1.
What is the InChIKey of (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one?
The InChIKey is YAOBCRFIMOVFEG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N4O5/c1-10-16(22)18-4-5-21(10)17(23)13-6-11(19-20-13)8-24-12-2-3-14-15(7-12)26-9-25-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,22)(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one?
(3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one has a molecular weight of 358.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 95195208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).