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

C18H17BrF4N4O — CID 164719216

IUPAC1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
SMILESCCn1ncc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C18H17BrF4N4O/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/h4-5,7-10,28H,3,6H2,1-2H3
InChIKeyCMWKJWUNUAGDBZ-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.65
Rot. Bonds5

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

1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (PubChem CID 164719216) has the molecular formula C18H17BrF4N4O and a molecular weight of 461.26 g/mol. Its IUPAC name is 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
PubChem CID164719216
Molecular FormulaC18H17BrF4N4O
Molecular Weight461.26 g/mol
Exact Mass460.05
IUPAC Name1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
SMILESCCn1ncc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C18H17BrF4N4O/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/h4-5,7-10,28H,3,6H2,1-2H3
InChIKeyCMWKJWUNUAGDBZ-UHFFFAOYSA-N
XLogP4.65
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.65
H-Bond Donors ≤ 51
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]ethanol?
The IUPAC name of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (CID 164719216) is 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.
What is the SMILES notation for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?
The canonical SMILES for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol 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]ethanol?
The InChIKey is CMWKJWUNUAGDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF4N4O/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/h4-5,7-10,28H,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]ethanol?
1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol has a molecular weight of 461.26 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 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]ethanol is sourced from PubChem (CID 164719216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).