1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide

C26H26N4OS — CID 17449182

IUPAC1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C26H26N4OS/c31-26(27-22-13-14-29(18-22)16-20-8-3-1-4-9-20)23-19-30(17-21-10-5-2-6-11-21)28-25(23)24-12-7-15-32-24/h1-12,15,19,22H,13-14,16-18H2,(H,27,31)
InChIKeyMMRVAUOPWCSLIK-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.66
Rot. Bonds7

About 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide

1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 17449182) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID17449182
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C26H26N4OS/c31-26(27-22-13-14-29(18-22)16-20-8-3-1-4-9-20)23-19-30(17-21-10-5-2-6-11-21)28-25(23)24-12-7-15-32-24/h1-12,15,19,22H,13-14,16-18H2,(H,27,31)
InChIKeyMMRVAUOPWCSLIK-UHFFFAOYSA-N
XLogP4.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 29352915
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide (CID 17449182) is 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)C1)c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is MMRVAUOPWCSLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c31-26(27-22-13-14-29(18-22)16-20-8-3-1-4-9-20)23-19-30(17-21-10-5-2-6-11-21)28-25(23)24-12-7-15-32-24/h1-12,15,19,22H,13-14,16-18H2,(H,27,31).
What are the key properties of 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide?
1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1-benzylpyrrolidin-3-yl)-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 17449182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).