3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol

C12H10BrF3N2O — CID 166491213

IUPAC3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
SMILESCCn1cc(-c2c(O)cccc2Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N2O/c1-2-18-6-7(11(17-18)12(14,15)16)10-8(13)4-3-5-9(10)19/h3-6,19H,2H2,1H3
InChIKeyGUYZTLQHLHLQFB-UHFFFAOYSA-N
MW335.12 g/mol
LogP4.06
Rot. Bonds2

About 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol

3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol (PubChem CID 166491213) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
PubChem CID166491213
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
SMILESCCn1cc(-c2c(O)cccc2Br)c(C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N2O/c1-2-18-6-7(11(17-18)12(14,15)16)10-8(13)4-3-5-9(10)19/h3-6,19H,2H2,1H3
InChIKeyGUYZTLQHLHLQFB-UHFFFAOYSA-N
XLogP4.06
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The IUPAC name of 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol (CID 166491213) is 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The canonical SMILES for 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol is CCn1cc(-c2c(O)cccc2Br)c(C(F)(F)F)n1.
What is the InChIKey of 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol?
The InChIKey is GUYZTLQHLHLQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c1-2-18-6-7(11(17-18)12(14,15)16)10-8(13)4-3-5-9(10)19/h3-6,19H,2H2,1H3.
What are the key properties of 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol?
3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol has a molecular weight of 335.12 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 166491213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).