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

C21H18F3N3O3 — CID 55758332

IUPAC3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3c(c2C)C(=O)CCC3)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H18F3N3O3/c1-11-9-17(27(26-11)14-6-3-5-13(10-14)21(22,23)24)25-20(29)19-12(2)18-15(28)7-4-8-16(18)30-19/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,25,29)
InChIKeyPVWOOWGDQIBQFA-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.87
Rot. Bonds3

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

3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 55758332) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID55758332
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2oc3c(c2C)C(=O)CCC3)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H18F3N3O3/c1-11-9-17(27(26-11)14-6-3-5-13(10-14)21(22,23)24)25-20(29)19-12(2)18-15(28)7-4-8-16(18)30-19/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,25,29)
InChIKeyPVWOOWGDQIBQFA-UHFFFAOYSA-N
XLogP4.87
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-4-oxochromene-2-carboxamide
CID 2381382
N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)benzofuran-2-carboxamide
CID 42110613
N-(3-cyclopropyl-1-(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)benzofuran-2-carboxamide
CID 135892233
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)-1-(3,4-dimethylphenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135986295

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 55758332) is 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)c2oc3c(c2C)C(=O)CCC3)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is PVWOOWGDQIBQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-11-9-17(27(26-11)14-6-3-5-13(10-14)21(22,23)24)25-20(29)19-12(2)18-15(28)7-4-8-16(18)30-19/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,25,29).
What are the key properties of 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55758332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).