1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole

C19H16F4N2O — CID 164718660

IUPAC1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C19H16F4N2O/c1-13(26-12-14-5-3-2-4-6-14)16-11-15(20)7-8-17(16)25-10-9-18(24-25)19(21,22)23/h2-11,13H,12H2,1H3/t13-/m1/s1
InChIKeyBVVGVJHSCMWJCB-CYBMUJFWSA-N
MW364.34 g/mol
LogP5.31
Rot. Bonds5

About 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole

1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 164718660) has the molecular formula C19H16F4N2O and a molecular weight of 364.34 g/mol. Its IUPAC name is 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID164718660
Molecular FormulaC19H16F4N2O
Molecular Weight364.34 g/mol
Exact Mass364.12
IUPAC Name1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
SMILESC[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C19H16F4N2O/c1-13(26-12-14-5-3-2-4-6-14)16-11-15(20)7-8-17(16)25-10-9-18(24-25)19(21,22)23/h2-11,13H,12H2,1H3/t13-/m1/s1
InChIKeyBVVGVJHSCMWJCB-CYBMUJFWSA-N
XLogP5.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.34
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole (CID 164718660) is 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole is C[C@@H](OCc1ccccc1)c1cc(F)ccc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is BVVGVJHSCMWJCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16F4N2O/c1-13(26-12-14-5-3-2-4-6-14)16-11-15(20)7-8-17(16)25-10-9-18(24-25)19(21,22)23/h2-11,13H,12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole?
1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 364.34 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 164718660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).