4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide

C27H22ClF2N3O3 — CID 56986445

IUPAC4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)n3cc(-c4ccc(Cl)cc4)c(-c4ccc(OC(F)F)cc4)n3)ccc2O1
InChIInChI=1S/C27H22ClF2N3O3/c1-27(2)14-18-13-20(9-12-23(18)36-27)31-26(34)33-15-22(16-3-7-19(28)8-4-16)24(32-33)17-5-10-21(11-6-17)35-25(29)30/h3-13,15,25H,14H2,1-2H3,(H,31,34)
InChIKeyZOJNKCMZLZDRJF-UHFFFAOYSA-N
MW509.94 g/mol
LogP7.27
Rot. Bonds5

About 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide

4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide (PubChem CID 56986445) has the molecular formula C27H22ClF2N3O3 and a molecular weight of 509.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide
PubChem CID56986445
Molecular FormulaC27H22ClF2N3O3
Molecular Weight509.94 g/mol
Exact Mass509.13
IUPAC Name4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)n3cc(-c4ccc(Cl)cc4)c(-c4ccc(OC(F)F)cc4)n3)ccc2O1
InChIInChI=1S/C27H22ClF2N3O3/c1-27(2)14-18-13-20(9-12-23(18)36-27)31-26(34)33-15-22(16-3-7-19(28)8-4-16)24(32-33)17-5-10-21(11-6-17)35-25(29)30/h3-13,15,25H,14H2,1-2H3,(H,31,34)
InChIKeyZOJNKCMZLZDRJF-UHFFFAOYSA-N
XLogP7.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide (CID 56986445) is 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide is CC1(C)Cc2cc(NC(=O)n3cc(-c4ccc(Cl)cc4)c(-c4ccc(OC(F)F)cc4)n3)ccc2O1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide?
The InChIKey is ZOJNKCMZLZDRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N3O3/c1-27(2)14-18-13-20(9-12-23(18)36-27)31-26(34)33-15-22(16-3-7-19(28)8-4-16)24(32-33)17-5-10-21(11-6-17)35-25(29)30/h3-13,15,25H,14H2,1-2H3,(H,31,34).
What are the key properties of 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide?
4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide has a molecular weight of 509.94 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 56986445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).