N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide

C20H12F6N4O3 — CID 149246814

IUPACN-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cc(-c2ccco2)on1
InChIInChI=1S/C20H12F6N4O3/c21-19(22,23)12-4-11(5-13(6-12)20(24,25)26)9-30-10-14(8-27-30)28-18(31)15-7-17(33-29-15)16-2-1-3-32-16/h1-8,10H,9H2,(H,28,31)
InChIKeyXNGRQOIUUORFFI-UHFFFAOYSA-N
MW470.33 g/mol
LogP5.47
Rot. Bonds5

About N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide

N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 149246814) has the molecular formula C20H12F6N4O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID149246814
Molecular FormulaC20H12F6N4O3
Molecular Weight470.33 g/mol
Exact Mass470.08
IUPAC NameN-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cc(-c2ccco2)on1
InChIInChI=1S/C20H12F6N4O3/c21-19(22,23)12-4-11(5-13(6-12)20(24,25)26)9-30-10-14(8-27-30)28-18(31)15-7-17(33-29-15)16-2-1-3-32-16/h1-8,10H,9H2,(H,28,31)
InChIKeyXNGRQOIUUORFFI-UHFFFAOYSA-N
XLogP5.47
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (CID 149246814) is N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is O=C(Nc1cnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cc(-c2ccco2)on1.
What is the InChIKey of N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is XNGRQOIUUORFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N4O3/c21-19(22,23)12-4-11(5-13(6-12)20(24,25)26)9-30-10-14(8-27-30)28-18(31)15-7-17(33-29-15)16-2-1-3-32-16/h1-8,10H,9H2,(H,28,31).
What are the key properties of N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 470.33 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 149246814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).