[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone

C18H22N4O4 — CID 95207006

IUPAC[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2cc(COc3ccc4c(c3)OCO4)[nH]n2)CCN1
InChIInChI=1S/C18H22N4O4/c1-2-12-9-22(6-5-19-12)18(23)15-7-13(20-21-15)10-24-14-3-4-16-17(8-14)26-11-25-16/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyBIZUEQDGMJERSR-GFCCVEGCSA-N
MW358.40 g/mol
LogP1.54
Rot. Bonds5

About [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone

[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone (PubChem CID 95207006) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
PubChem CID95207006
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2cc(COc3ccc4c(c3)OCO4)[nH]n2)CCN1
InChIInChI=1S/C18H22N4O4/c1-2-12-9-22(6-5-19-12)18(23)15-7-13(20-21-15)10-24-14-3-4-16-17(8-14)26-11-25-16/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyBIZUEQDGMJERSR-GFCCVEGCSA-N
XLogP1.54
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 45238640
(3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
CID 95195208
(3R)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
CID 95195206
3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid
CID 69263616
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
[(3R)-3-ethylpiperazin-1-yl]-[2-[(7-methoxynaphthalen-2-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 95217264
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone
CID 97146184
5-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
CID 25286392
N-[1-[5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 56745555
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 42196298
[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-(3-methoxypiperidin-1-yl)methanone
CID 45191198
[5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone
CID 95218664

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone (CID 95207006) is [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone is CC[C@@H]1CN(C(=O)c2cc(COc3ccc4c(c3)OCO4)[nH]n2)CCN1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone?
The InChIKey is BIZUEQDGMJERSR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-12-9-22(6-5-19-12)18(23)15-7-13(20-21-15)10-24-14-3-4-16-17(8-14)26-11-25-16/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone?
[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone has a molecular weight of 358.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone is sourced from PubChem (CID 95207006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).