[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone

C18H16BrFN4OS — CID 51053912

IUPAC[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnn(-c2ccc(Br)cc2F)c1-n1cccc1)N1CCSCC1
InChIInChI=1S/C18H16BrFN4OS/c19-13-3-4-16(15(20)11-13)24-17(22-5-1-2-6-22)14(12-21-24)18(25)23-7-9-26-10-8-23/h1-6,11-12H,7-10H2
InChIKeyZSDKHCLUHGJCTR-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.75
Rot. Bonds3

About [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone

[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 51053912) has the molecular formula C18H16BrFN4OS and a molecular weight of 435.32 g/mol. Its IUPAC name is [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID51053912
Molecular FormulaC18H16BrFN4OS
Molecular Weight435.32 g/mol
Exact Mass434.02
IUPAC Name[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnn(-c2ccc(Br)cc2F)c1-n1cccc1)N1CCSCC1
InChIInChI=1S/C18H16BrFN4OS/c19-13-3-4-16(15(20)11-13)24-17(22-5-1-2-6-22)14(12-21-24)18(25)23-7-9-26-10-8-23/h1-6,11-12H,7-10H2
InChIKeyZSDKHCLUHGJCTR-UHFFFAOYSA-N
XLogP3.75
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone (CID 51053912) is [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone is O=C(c1cnn(-c2ccc(Br)cc2F)c1-n1cccc1)N1CCSCC1.
What is the InChIKey of [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is ZSDKHCLUHGJCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4OS/c19-13-3-4-16(15(20)11-13)24-17(22-5-1-2-6-22)14(12-21-24)18(25)23-7-9-26-10-8-23/h1-6,11-12H,7-10H2.
What are the key properties of [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone?
[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 435.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 51053912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).