3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

C22H20N6O4S — CID 90541794

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C22H20N6O4S/c29-21(16-11-15(24-25-16)13-3-6-17-18(10-13)32-12-31-17)23-7-8-27-22(30)28(14-4-5-14)20(26-27)19-2-1-9-33-19/h1-3,6,9-11,14H,4-5,7-8,12H2,(H,23,29)(H,24,25)
InChIKeyJVFONWHZBKAHIW-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.66
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 90541794) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID90541794
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C22H20N6O4S/c29-21(16-11-15(24-25-16)13-3-6-17-18(10-13)32-12-31-17)23-7-8-27-22(30)28(14-4-5-14)20(26-27)19-2-1-9-33-19/h1-3,6,9-11,14H,4-5,7-8,12H2,(H,23,29)(H,24,25)
InChIKeyJVFONWHZBKAHIW-UHFFFAOYSA-N
XLogP2.66
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide 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

3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121116094
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 90541798
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 90541658
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 90541702
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclobutanecarboxamide
CID 90541780
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71793388
N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 121116137
3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121120521
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844
(1S)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 97414176
1-cycloheptyl-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 90541855
2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 90541725

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 90541794) is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide is O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is JVFONWHZBKAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c29-21(16-11-15(24-25-16)13-3-6-17-18(10-13)32-12-31-17)23-7-8-27-22(30)28(14-4-5-14)20(26-27)19-2-1-9-33-19/h1-3,6,9-11,14H,4-5,7-8,12H2,(H,23,29)(H,24,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90541794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).