3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C23H22F3N3O3 — CID 55775905

IUPAC3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H22F3N3O3/c1-12-8-18(29(28-12)15-7-5-6-14(9-15)23(24,25)26)27-21(31)20-13(2)19-16(30)10-22(3,4)11-17(19)32-20/h5-9H,10-11H2,1-4H3,(H,27,31)
InChIKeyMYQCDXLSQPMCOG-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.51
Rot. Bonds3

About 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55775905) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID55775905
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H22F3N3O3/c1-12-8-18(29(28-12)15-7-5-6-14(9-15)23(24,25)26)27-21(31)20-13(2)19-16(30)10-22(3,4)11-17(19)32-20/h5-9H,10-11H2,1-4H3,(H,27,31)
InChIKeyMYQCDXLSQPMCOG-UHFFFAOYSA-N
XLogP5.51
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6,6-trimethyl-N-(6-methyl-2-pyridinyl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 972295
N-[5-Methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
CID 135551429
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
CID 135752981
N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)benzofuran-2-carboxamide
CID 135753136
4-(1-Benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135986363
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 53512132
N-(5-Ethyl-2-methylpyrazol-3-YL)-5-(2-fluorophenyl)furan-2-carboxamide
CID 99269019
4-(1-Benzofuran-2-carbonyl)-1-(4-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135986467
4-(1-Benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135986476
4-(1-Benzofuran-2-carbonyl)-3-methyl-1-(3-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135986444
(4E)-3-methyl-N-(6-methyl-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161748
7-fluoro-3-methyl-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 30007519

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 55775905) is 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is MYQCDXLSQPMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-12-8-18(29(28-12)15-7-5-6-14(9-15)23(24,25)26)27-21(31)20-13(2)19-16(30)10-22(3,4)11-17(19)32-20/h5-9H,10-11H2,1-4H3,(H,27,31).
What are the key properties of 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55775905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).