N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide

C26H22N4O3S — CID 46384010

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide
SMILESCCn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(-c3cccs3)nn(-c3ccccc3)c21
InChIInChI=1S/C26H22N4O3S/c1-2-29-20(25(31)27-15-17-10-11-21-22(13-17)33-16-32-21)14-19-24(23-9-6-12-34-23)28-30(26(19)29)18-7-4-3-5-8-18/h3-14H,2,15-16H2,1H3,(H,27,31)
InChIKeyHZXBJLFGZUTZQR-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.23
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide (PubChem CID 46384010) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide
PubChem CID46384010
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide
SMILESCCn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(-c3cccs3)nn(-c3ccccc3)c21
InChIInChI=1S/C26H22N4O3S/c1-2-29-20(25(31)27-15-17-10-11-21-22(13-17)33-16-32-21)14-19-24(23-9-6-12-34-23)28-30(26(19)29)18-7-4-3-5-8-18/h3-14H,2,15-16H2,1H3,(H,27,31)
InChIKeyHZXBJLFGZUTZQR-UHFFFAOYSA-N
XLogP5.23
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-ethyl-1-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide
CID 46384020
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503764
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
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6-methyl-1-phenyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide
CID 92895706
N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]acetamide
CID 8906099
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-6-oxo-1,4-diphenylpyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 22575764
N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide
CID 170909402
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 46323043
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
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N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide (CID 46384010) is N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide is CCn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(-c3cccs3)nn(-c3ccccc3)c21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide?
The InChIKey is HZXBJLFGZUTZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-2-29-20(25(31)27-15-17-10-11-21-22(13-17)33-16-32-21)14-19-24(23-9-6-12-34-23)28-30(26(19)29)18-7-4-3-5-8-18/h3-14H,2,15-16H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-1-phenyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46384010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).