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

C27H24ClF2N3O3 — CID 14277381

IUPAC5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)N3CC(c4ccc(OC(F)F)cc4)C(c4ccc(Cl)cc4)=N3)ccc2O1
InChIInChI=1S/C27H24ClF2N3O3/c1-27(2)14-18-13-20(9-12-23(18)36-27)31-26(34)33-15-22(16-5-10-21(11-6-16)35-25(29)30)24(32-33)17-3-7-19(28)8-4-17/h3-13,22,25H,14-15H2,1-2H3,(H,31,34)
InChIKeyVPCOPXHWTMJKKL-UHFFFAOYSA-N
MW511.96 g/mol
LogP6.69
Rot. Bonds5

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

5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277381) has the molecular formula C27H24ClF2N3O3 and a molecular weight of 511.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277381
Molecular FormulaC27H24ClF2N3O3
Molecular Weight511.96 g/mol
Exact Mass511.15
IUPAC Name5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)N3CC(c4ccc(OC(F)F)cc4)C(c4ccc(Cl)cc4)=N3)ccc2O1
InChIInChI=1S/C27H24ClF2N3O3/c1-27(2)14-18-13-20(9-12-23(18)36-27)31-26(34)33-15-22(16-5-10-21(11-6-16)35-25(29)30)24(32-33)17-3-7-19(28)8-4-17/h3-13,22,25H,14-15H2,1-2H3,(H,31,34)
InChIKeyVPCOPXHWTMJKKL-UHFFFAOYSA-N
XLogP6.69
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide (CID 14277381) is 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is CC1(C)Cc2cc(NC(=O)N3CC(c4ccc(OC(F)F)cc4)C(c4ccc(Cl)cc4)=N3)ccc2O1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is VPCOPXHWTMJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O3/c1-27(2)14-18-13-20(9-12-23(18)36-27)31-26(34)33-15-22(16-5-10-21(11-6-16)35-25(29)30)24(32-33)17-3-7-19(28)8-4-17/h3-13,22,25H,14-15H2,1-2H3,(H,31,34).
What are the key properties of 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 511.96 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[4-(difluoromethoxy)phenyl]-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).