1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole

C15H15BrFN3 — CID 82792004

IUPAC1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole
SMILESCCn1nc(C)c(Br)c1Cn1ccc2c(F)cccc21
InChIInChI=1S/C15H15BrFN3/c1-3-20-14(15(16)10(2)18-20)9-19-8-7-11-12(17)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3
InChIKeyYXCIAIWSVICBAK-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.12
Rot. Bonds3

About 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole

1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole (PubChem CID 82792004) has the molecular formula C15H15BrFN3 and a molecular weight of 336.21 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole.

Molecular Properties

Compound Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole
PubChem CID82792004
Molecular FormulaC15H15BrFN3
Molecular Weight336.21 g/mol
Exact Mass335.04
IUPAC Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole
SMILESCCn1nc(C)c(Br)c1Cn1ccc2c(F)cccc21
InChIInChI=1S/C15H15BrFN3/c1-3-20-14(15(16)10(2)18-20)9-19-8-7-11-12(17)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3
InChIKeyYXCIAIWSVICBAK-UHFFFAOYSA-N
XLogP4.12
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.12
H-Bond Donors ≤ 50
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-fluoroindole?
The IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole (CID 82792004) is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole.
What is the SMILES notation for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole?
The canonical SMILES for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole is CCn1nc(C)c(Br)c1Cn1ccc2c(F)cccc21.
What is the InChIKey of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole?
The InChIKey is YXCIAIWSVICBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3/c1-3-20-14(15(16)10(2)18-20)9-19-8-7-11-12(17)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole?
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole has a molecular weight of 336.21 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 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-fluoroindole is sourced from PubChem (CID 82792004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).