3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide

C17H18F3N3O2 — CID 168874156

IUPAC3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(F)c3c2OC(C)(C)C3)c(C(F)F)n1
InChIInChI=1S/C17H18F3N3O2/c1-4-23-8-10(13(22-23)15(19)20)16(24)21-12-6-5-11(18)9-7-17(2,3)25-14(9)12/h5-6,8,15H,4,7H2,1-3H3,(H,21,24)
InChIKeyUYDIQYSTHVQROY-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.95
Rot. Bonds4

About 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide

3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide (PubChem CID 168874156) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide
PubChem CID168874156
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(F)c3c2OC(C)(C)C3)c(C(F)F)n1
InChIInChI=1S/C17H18F3N3O2/c1-4-23-8-10(13(22-23)15(19)20)16(24)21-12-6-5-11(18)9-7-17(2,3)25-14(9)12/h5-6,8,15H,4,7H2,1-3H3,(H,21,24)
InChIKeyUYDIQYSTHVQROY-UHFFFAOYSA-N
XLogP3.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide (CID 168874156) is 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide is CCn1cc(C(=O)Nc2ccc(F)c3c2OC(C)(C)C3)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide?
The InChIKey is UYDIQYSTHVQROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-4-23-8-10(13(22-23)15(19)20)16(24)21-12-6-5-11(18)9-7-17(2,3)25-14(9)12/h5-6,8,15H,4,7H2,1-3H3,(H,21,24).
What are the key properties of 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide?
3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-ethyl-N-(4-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 168874156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).