N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C16H16ClF2N3O2 — CID 168874155

IUPACN-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Cl)c3c2OC(C)(C)C3)c(C(F)F)n1
InChIInChI=1S/C16H16ClF2N3O2/c1-16(2)6-8-10(17)4-5-11(13(8)24-16)20-15(23)9-7-22(3)21-12(9)14(18)19/h4-5,7,14H,6H2,1-3H3,(H,20,23)
InChIKeyMYTOLWFCFKPHEK-UHFFFAOYSA-N
MW355.77 g/mol
LogP3.98
Rot. Bonds3

About N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 168874155) has the molecular formula C16H16ClF2N3O2 and a molecular weight of 355.77 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID168874155
Molecular FormulaC16H16ClF2N3O2
Molecular Weight355.77 g/mol
Exact Mass355.09
IUPAC NameN-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Cl)c3c2OC(C)(C)C3)c(C(F)F)n1
InChIInChI=1S/C16H16ClF2N3O2/c1-16(2)6-8-10(17)4-5-11(13(8)24-16)20-15(23)9-7-22(3)21-12(9)14(18)19/h4-5,7,14H,6H2,1-3H3,(H,20,23)
InChIKeyMYTOLWFCFKPHEK-UHFFFAOYSA-N
XLogP3.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 168874155) is N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(Cl)c3c2OC(C)(C)C3)c(C(F)F)n1.
What is the InChIKey of N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is MYTOLWFCFKPHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O2/c1-16(2)6-8-10(17)4-5-11(13(8)24-16)20-15(23)9-7-22(3)21-12(9)14(18)19/h4-5,7,14H,6H2,1-3H3,(H,20,23).
What are the key properties of N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 355.77 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 168874155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).