1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one

C22H17N3O2S — CID 126610099

IUPAC1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1cc(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)[nH]n1
InChIInChI=1S/C22H17N3O2S/c1-13(26)12-28-22-11-19(24-25-22)21-9-8-20(27-21)14-6-7-16-15-4-2-3-5-17(15)23-18(16)10-14/h2-11,23H,12H2,1H3,(H,24,25)
InChIKeyOQNWROWKKPRDLA-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.65
Rot. Bonds5

About 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one

1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610099) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610099
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1cc(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)[nH]n1
InChIInChI=1S/C22H17N3O2S/c1-13(26)12-28-22-11-19(24-25-22)21-9-8-20(27-21)14-6-7-16-15-4-2-3-5-17(15)23-18(16)10-14/h2-11,23H,12H2,1H3,(H,24,25)
InChIKeyOQNWROWKKPRDLA-UHFFFAOYSA-N
XLogP5.65
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one (CID 126610099) is 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1cc(-c2ccc(-c3ccc4c(c3)[nH]c3ccccc34)o2)[nH]n1.
What is the InChIKey of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is OQNWROWKKPRDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-13(26)12-28-22-11-19(24-25-22)21-9-8-20(27-21)14-6-7-16-15-4-2-3-5-17(15)23-18(16)10-14/h2-11,23H,12H2,1H3,(H,24,25).
What are the key properties of 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 387.46 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-pyrazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).