4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole

C18H12F6N2O — CID 171837626

IUPAC4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole
SMILESFC(F)(F)c1cc(-c2cn[nH]c2)c(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H12F6N2O/c19-17(20,21)13-6-14(12-8-25-26-9-12)16(15(7-13)18(22,23)24)27-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26)
InChIKeyGYIONTFIHWGHIN-UHFFFAOYSA-N
MW386.30 g/mol
LogP5.69
Rot. Bonds4

About 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole

4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole (PubChem CID 171837626) has the molecular formula C18H12F6N2O and a molecular weight of 386.30 g/mol. Its IUPAC name is 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole
PubChem CID171837626
Molecular FormulaC18H12F6N2O
Molecular Weight386.30 g/mol
Exact Mass386.09
IUPAC Name4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole
SMILESFC(F)(F)c1cc(-c2cn[nH]c2)c(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C18H12F6N2O/c19-17(20,21)13-6-14(12-8-25-26-9-12)16(15(7-13)18(22,23)24)27-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26)
InChIKeyGYIONTFIHWGHIN-UHFFFAOYSA-N
XLogP5.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.30
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole?
The IUPAC name of 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole (CID 171837626) is 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole?
The canonical SMILES for 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole is FC(F)(F)c1cc(-c2cn[nH]c2)c(OCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole?
The InChIKey is GYIONTFIHWGHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O/c19-17(20,21)13-6-14(12-8-25-26-9-12)16(15(7-13)18(22,23)24)27-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26).
What are the key properties of 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole?
4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole has a molecular weight of 386.30 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 171837626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).