1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol

C16H18BrFN2O — CID 83058418

IUPAC1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol
SMILESCCn1nc(C)c(Br)c1CC1(O)CCc2c(F)cccc21
InChIInChI=1S/C16H18BrFN2O/c1-3-20-14(15(17)10(2)19-20)9-16(21)8-7-11-12(16)5-4-6-13(11)18/h4-6,21H,3,7-9H2,1-2H3
InChIKeyITOSVFIYCGHYHR-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.49
Rot. Bonds3

About 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol

1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol (PubChem CID 83058418) has the molecular formula C16H18BrFN2O and a molecular weight of 353.24 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol
PubChem CID83058418
Molecular FormulaC16H18BrFN2O
Molecular Weight353.24 g/mol
Exact Mass352.06
IUPAC Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol
SMILESCCn1nc(C)c(Br)c1CC1(O)CCc2c(F)cccc21
InChIInChI=1S/C16H18BrFN2O/c1-3-20-14(15(17)10(2)19-20)9-16(21)8-7-11-12(16)5-4-6-13(11)18/h4-6,21H,3,7-9H2,1-2H3
InChIKeyITOSVFIYCGHYHR-UHFFFAOYSA-N
XLogP3.49
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol?
The IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol (CID 83058418) is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol.
What is the SMILES notation for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol?
The canonical SMILES for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol is CCn1nc(C)c(Br)c1CC1(O)CCc2c(F)cccc21.
What is the InChIKey of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol?
The InChIKey is ITOSVFIYCGHYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O/c1-3-20-14(15(17)10(2)19-20)9-16(21)8-7-11-12(16)5-4-6-13(11)18/h4-6,21H,3,7-9H2,1-2H3.
What are the key properties of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol?
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol has a molecular weight of 353.24 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-2,3-dihydroinden-1-ol is sourced from PubChem (CID 83058418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).