5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one

C16H17BrN2O2 — CID 107684157

IUPAC5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one
SMILESCCn1nc(C)c(Br)c1COc1ccc2c(c1)CCC2=O
InChIInChI=1S/C16H17BrN2O2/c1-3-19-14(16(17)10(2)18-19)9-21-12-5-6-13-11(8-12)4-7-15(13)20/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyVTWKATXRDYMOSA-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.68
Rot. Bonds4

About 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one

5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one (PubChem CID 107684157) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one
PubChem CID107684157
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one
SMILESCCn1nc(C)c(Br)c1COc1ccc2c(c1)CCC2=O
InChIInChI=1S/C16H17BrN2O2/c1-3-19-14(16(17)10(2)18-19)9-21-12-5-6-13-11(8-12)4-7-15(13)20/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyVTWKATXRDYMOSA-UHFFFAOYSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-{4-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}ethanone
CID 2946580
1-{1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone
CID 2962051
1-(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-3-(indan-5-yloxy)-propan-2-ol
CID 2962052
1-(4-(3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-hydroxypropoxy)phenyl)propan-1-one
CID 2950506
1-[2-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methoxy]-4-fluorophenyl]ethanone
CID 65862370
1-[2-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-4-fluorophenyl]ethanone
CID 65868334
1-[2-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluorophenyl]ethanone
CID 65877805
4-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3,5-difluorobenzaldehyde
CID 79884107
4-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3,5-difluorobenzaldehyde
CID 79884300
4-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methoxy]-3,5-difluorobenzaldehyde
CID 79891757
1-[2-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-fluorophenyl]ethanone
CID 80047159
1-[2-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorophenyl]ethanone
CID 80047349

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one (CID 107684157) is 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one is CCn1nc(C)c(Br)c1COc1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one?
The InChIKey is VTWKATXRDYMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-19-14(16(17)10(2)18-19)9-21-12-5-6-13-11(8-12)4-7-15(13)20/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one?
5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one has a molecular weight of 349.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 107684157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).