N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C21H17N5O3S — CID 92571417

IUPACN-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCn1ncc(-c2cnccn2)c1-c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O3S/c27-21(14-3-4-17-18(10-14)29-13-28-17)24-7-8-26-20(19-2-1-9-30-19)15(11-25-26)16-12-22-5-6-23-16/h1-6,9-12H,7-8,13H2,(H,24,27)
InChIKeyUVCQZNHODURKGU-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.23
Rot. Bonds6

About N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 92571417) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID92571417
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCn1ncc(-c2cnccn2)c1-c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N5O3S/c27-21(14-3-4-17-18(10-14)29-13-28-17)24-7-8-26-20(19-2-1-9-30-19)15(11-25-26)16-12-22-5-6-23-16/h1-6,9-12H,7-8,13H2,(H,24,27)
InChIKeyUVCQZNHODURKGU-UHFFFAOYSA-N
XLogP3.23
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
CID 92571415
2-fluoro-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]benzamide
CID 92572426
2-(2-fluorophenyl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
CID 92572524
3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide
CID 92584526
(2S)-2-piperidin-1-yl-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide
CID 92551502
2-pyridin-2-yl-N-[2-(4-pyridin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
CID 92577365
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
CID 110238841
4-methyl-N-[2-(4-pyridin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 92597233
cis-(1S,2R)-2-methyl-N-[2-(4-pyridin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 92583684
N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110317677
N-[[2-(1,3-thiazol-2-yl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 110443683
N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]quinoxaline-6-carboxamide
CID 121169831

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 92571417) is N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCn1ncc(-c2cnccn2)c1-c1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UVCQZNHODURKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-21(14-3-4-17-18(10-14)29-13-28-17)24-7-8-26-20(19-2-1-9-30-19)15(11-25-26)16-12-22-5-6-23-16/h1-6,9-12H,7-8,13H2,(H,24,27).
What are the key properties of N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 92571417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).