[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone

C26H24N4O3 — CID 46920454

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2cccc3ccccc23)n[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H24N4O3/c31-26(23-15-22(27-28-23)21-7-3-5-19-4-1-2-6-20(19)21)30-12-10-29(11-13-30)16-18-8-9-24-25(14-18)33-17-32-24/h1-9,14-15H,10-13,16-17H2,(H,27,28)
InChIKeyHJRWGPVJXBDBDJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.92
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone (PubChem CID 46920454) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
PubChem CID46920454
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2cccc3ccccc23)n[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H24N4O3/c31-26(23-15-22(27-28-23)21-7-3-5-19-4-1-2-6-20(19)21)30-12-10-29(11-13-30)16-18-8-9-24-25(14-18)33-17-32-24/h1-9,14-15H,10-13,16-17H2,(H,27,28)
InChIKeyHJRWGPVJXBDBDJ-UHFFFAOYSA-N
XLogP3.92
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 37165794
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4790924
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 19293071
2-[4-(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-N-propylacetamide
CID 51046503
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096062
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 3244359
[4-(2,4-dimethylphenyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
CID 46920455
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]methanone
CID 4094503

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone (CID 46920454) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2cccc3ccccc23)n[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is HJRWGPVJXBDBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-26(23-15-22(27-28-23)21-7-3-5-19-4-1-2-6-20(19)21)30-12-10-29(11-13-30)16-18-8-9-24-25(14-18)33-17-32-24/h1-9,14-15H,10-13,16-17H2,(H,27,28).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 440.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 46920454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).