1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide

C17H20F3N3O2 — CID 87020450

IUPAC1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O2/c1-9-5-10-12(6-16(2,3)7-13(10)25-9)21-15(24)11-8-23(4)22-14(11)17(18,19)20/h5,8,12H,6-7H2,1-4H3,(H,21,24)
InChIKeyLIZJSGCFJAEXDI-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.78
Rot. Bonds2

About 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide

1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide (PubChem CID 87020450) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide
PubChem CID87020450
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide
SMILESCc1cc2c(o1)CC(C)(C)CC2NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O2/c1-9-5-10-12(6-16(2,3)7-13(10)25-9)21-15(24)11-8-23(4)22-14(11)17(18,19)20/h5,8,12H,6-7H2,1-4H3,(H,21,24)
InChIKeyLIZJSGCFJAEXDI-UHFFFAOYSA-N
XLogP3.78
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide (CID 87020450) is 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide is Cc1cc2c(o1)CC(C)(C)CC2NC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide?
The InChIKey is LIZJSGCFJAEXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-9-5-10-12(6-16(2,3)7-13(10)25-9)21-15(24)11-8-23(4)22-14(11)17(18,19)20/h5,8,12H,6-7H2,1-4H3,(H,21,24).
What are the key properties of 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide?
1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide has a molecular weight of 355.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 87020450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).