5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide

C16H15BrN4O2S — CID 91888124

IUPAC5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide
SMILESO=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(Br)o1
InChIInChI=1S/C16H15BrN4O2S/c17-14-4-3-12(23-14)16(22)18-10-5-6-21(9-10)15-8-11(19-20-15)13-2-1-7-24-13/h1-4,7-8,10H,5-6,9H2,(H,18,22)(H,19,20)
InChIKeyNJLFBSUODGYUSD-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.50
Rot. Bonds4

About 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide

5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide (PubChem CID 91888124) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide
PubChem CID91888124
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide
SMILESO=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(Br)o1
InChIInChI=1S/C16H15BrN4O2S/c17-14-4-3-12(23-14)16(22)18-10-5-6-21(9-10)15-8-11(19-20-15)13-2-1-7-24-13/h1-4,7-8,10H,5-6,9H2,(H,18,22)(H,19,20)
InChIKeyNJLFBSUODGYUSD-UHFFFAOYSA-N
XLogP3.50
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide (CID 91888124) is 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide is O=C(NC1CCN(c2cc(-c3cccs3)[nH]n2)C1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide?
The InChIKey is NJLFBSUODGYUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c17-14-4-3-12(23-14)16(22)18-10-5-6-21(9-10)15-8-11(19-20-15)13-2-1-7-24-13/h1-4,7-8,10H,5-6,9H2,(H,18,22)(H,19,20).
What are the key properties of 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide?
5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide has a molecular weight of 407.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 91888124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).