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

C25H21F2N3O3 — CID 21294705

IUPAC5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCO2)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C25H21F2N3O3/c26-24(27)33-20-9-6-17(7-10-20)23-21(16-4-2-1-3-5-16)15-30(29-23)25(31)28-19-8-11-22-18(14-19)12-13-32-22/h1-11,14,21,24H,12-13,15H2,(H,28,31)
InChIKeyPIPJCBOGLBHHGC-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.26
Rot. Bonds5

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

5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294705) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294705
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCO2)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C25H21F2N3O3/c26-24(27)33-20-9-6-17(7-10-20)23-21(16-4-2-1-3-5-16)15-30(29-23)25(31)28-19-8-11-22-18(14-19)12-13-32-22/h1-11,14,21,24H,12-13,15H2,(H,28,31)
InChIKeyPIPJCBOGLBHHGC-UHFFFAOYSA-N
XLogP5.26
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 21294705) is 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)CCO2)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is PIPJCBOGLBHHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c26-24(27)33-20-9-6-17(7-10-20)23-21(16-4-2-1-3-5-16)15-30(29-23)25(31)28-19-8-11-22-18(14-19)12-13-32-22/h1-11,14,21,24H,12-13,15H2,(H,28,31).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).