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

C18H15BrF4N4O — CID 164718599

IUPAC1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
SMILESCCn1ncc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C18H15BrF4N4O/c1-3-26-17(19)11(9-24-26)6-13-8-16(18(21,22)23)25-27(13)15-5-4-12(20)7-14(15)10(2)28/h4-5,7-9H,3,6H2,1-2H3
InChIKeyWLBBWLXRYXYBLQ-UHFFFAOYSA-N
MW459.24 g/mol
LogP4.80
Rot. Bonds5

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

1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone (PubChem CID 164718599) has the molecular formula C18H15BrF4N4O and a molecular weight of 459.24 g/mol. Its IUPAC name is 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
PubChem CID164718599
Molecular FormulaC18H15BrF4N4O
Molecular Weight459.24 g/mol
Exact Mass458.04
IUPAC Name1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
SMILESCCn1ncc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C18H15BrF4N4O/c1-3-26-17(19)11(9-24-26)6-13-8-16(18(21,22)23)25-27(13)15-5-4-12(20)7-14(15)10(2)28/h4-5,7-9H,3,6H2,1-2H3
InChIKeyWLBBWLXRYXYBLQ-UHFFFAOYSA-N
XLogP4.80
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone (CID 164718599) is 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone is CCn1ncc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2C(C)=O)c1Br.
What is the InChIKey of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
The InChIKey is WLBBWLXRYXYBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF4N4O/c1-3-26-17(19)11(9-24-26)6-13-8-16(18(21,22)23)25-27(13)15-5-4-12(20)7-14(15)10(2)28/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone?
1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone has a molecular weight of 459.24 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 164718599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).