2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine

C21H16N4OS — CID 140991639

IUPAC2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine
SMILESC1=CC=C(c2nn(-c3ccco3)c(-c3cccs3)c2-c2ccc[nH]2)NC=C1
InChIInChI=1S/C21H16N4OS/c1-2-7-16(23-11-3-1)20-19(15-8-4-12-22-15)21(17-9-6-14-27-17)25(24-20)18-10-5-13-26-18/h1-14,22-23H
InChIKeyVTJLKUYPAGTZJG-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.20
Rot. Bonds4

About 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine

2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine (PubChem CID 140991639) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine.

Molecular Properties

Compound Name2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine
PubChem CID140991639
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine
SMILESC1=CC=C(c2nn(-c3ccco3)c(-c3cccs3)c2-c2ccc[nH]2)NC=C1
InChIInChI=1S/C21H16N4OS/c1-2-7-16(23-11-3-1)20-19(15-8-4-12-22-15)21(17-9-6-14-27-17)25(24-20)18-10-5-13-26-18/h1-14,22-23H
InChIKeyVTJLKUYPAGTZJG-UHFFFAOYSA-N
XLogP5.20
TPSA58.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(furan-2-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazole
CID 140977165
2-[2-(furan-2-yl)-5-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylpyrazol-3-yl]-1,3-thiazole
CID 140989766
2-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-4-pyridin-2-ylpyrazol-3-yl]-1,3-thiazole
CID 141013788
2-[1-(furan-2-yl)-3-(2H-pyran-2-yl)-5-(1H-pyrazol-5-yl)-6-(1H-pyrrol-2-yl)-2-thiophen-2-yl-2-(2H-triazol-4-yl)-4-pyridinyl]pyrazine
CID 141196716
1-(furan-2-yl)-2-naphthalen-1-yl-3-phenyl-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylimidazole
CID 141284664
4-(furan-2-yl)-2-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyridine
CID 141307333
2-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]pyrimidine
CID 141327110
5-(furan-2-yl)-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-1H-pyrazole
CID 141330938
2-[1-(furan-2-yl)-2-pyrazin-2-yl-3-pyridin-2-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-yl-3H-pyrrol-5-yl]-1H-indole
CID 141378584
5-[4-(furan-2-yl)-3-(1H-pyrrol-2-yl)thiophen-2-yl]-1H-pyrazole
CID 141396036
tert-butylbenzene;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylpyrazole;1H-pyrrole;thiophene
CID 158296863
bis(2,4-dimethylfuran);2,5-dimethylfuran;3,5-dimethyl-1H-pyrazole;bis(1,3-dimethylpyrrole);bis(2,4-dimethyl-1H-pyrrole);2,5-dimethyl-1H-pyrrole;bis(2,4-dimethylthiophene);2,5-dimethylthiophene;ethane
CID 160191892

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine?
The IUPAC name of 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine (CID 140991639) is 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine.
What is the SMILES notation for 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine?
The canonical SMILES for 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine is C1=CC=C(c2nn(-c3ccco3)c(-c3cccs3)c2-c2ccc[nH]2)NC=C1.
What is the InChIKey of 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine?
The InChIKey is VTJLKUYPAGTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-2-7-16(23-11-3-1)20-19(15-8-4-12-22-15)21(17-9-6-14-27-17)25(24-20)18-10-5-13-26-18/h1-14,22-23H.
What are the key properties of 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine?
2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine has a molecular weight of 372.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)-4-(1H-pyrrol-2-yl)-5-thiophen-2-ylpyrazol-3-yl]-1H-azepine is sourced from PubChem (CID 140991639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).