1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone

C17H17BrFN5O — CID 166559888

IUPAC1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone
SMILESCCn1ncc(Cn2nc(C)nc2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C17H17BrFN5O/c1-4-23-16(18)12(8-20-23)9-24-17(21-11(3)22-24)14-6-5-13(19)7-15(14)10(2)25/h5-8H,4,9H2,1-3H3
InChIKeyXCBBTZYWIUPQQA-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.62
Rot. Bonds5

About 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone

1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone (PubChem CID 166559888) has the molecular formula C17H17BrFN5O and a molecular weight of 406.26 g/mol. Its IUPAC name is 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone
PubChem CID166559888
Molecular FormulaC17H17BrFN5O
Molecular Weight406.26 g/mol
Exact Mass405.06
IUPAC Name1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone
SMILESCCn1ncc(Cn2nc(C)nc2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C17H17BrFN5O/c1-4-23-16(18)12(8-20-23)9-24-17(21-11(3)22-24)14-6-5-13(19)7-15(14)10(2)25/h5-8H,4,9H2,1-3H3
InChIKeyXCBBTZYWIUPQQA-UHFFFAOYSA-N
XLogP3.62
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone (CID 166559888) is 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone is CCn1ncc(Cn2nc(C)nc2-c2ccc(F)cc2C(C)=O)c1Br.
What is the InChIKey of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone?
The InChIKey is XCBBTZYWIUPQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O/c1-4-23-16(18)12(8-20-23)9-24-17(21-11(3)22-24)14-6-5-13(19)7-15(14)10(2)25/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone?
1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone has a molecular weight of 406.26 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 166559888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).