4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one

C19H17F3N2O3 — CID 59813947

IUPAC4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)nn1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C19H17F3N2O3/c1-11-9-14(12-5-4-6-13(10-12)19(20,21)22)23-24(11)15-16(25)18(27-17(15)26)7-2-3-8-18/h4-6,9-10,25H,2-3,7-8H2,1H3
InChIKeyODYZCUZCLHECCG-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.47
Rot. Bonds2

About 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one

4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 59813947) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID59813947
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)nn1C1=C(O)C2(CCCC2)OC1=O
InChIInChI=1S/C19H17F3N2O3/c1-11-9-14(12-5-4-6-13(10-12)19(20,21)22)23-24(11)15-16(25)18(27-17(15)26)7-2-3-8-18/h4-6,9-10,25H,2-3,7-8H2,1H3
InChIKeyODYZCUZCLHECCG-UHFFFAOYSA-N
XLogP4.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one (CID 59813947) is 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one is Cc1cc(-c2cccc(C(F)(F)F)c2)nn1C1=C(O)C2(CCCC2)OC1=O.
What is the InChIKey of 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is ODYZCUZCLHECCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-11-9-14(12-5-4-6-13(10-12)19(20,21)22)23-24(11)15-16(25)18(27-17(15)26)7-2-3-8-18/h4-6,9-10,25H,2-3,7-8H2,1H3.
What are the key properties of 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one?
4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 378.35 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 59813947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).