N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide

C27H25F2N3O3 — CID 21294720

IUPACN-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)N3CC(c4ccccc4)C(c4ccccc4)=N3)cc(OC(F)F)c2O1
InChIInChI=1S/C27H25F2N3O3/c1-27(2)15-19-13-20(14-22(24(19)35-27)34-25(28)29)30-26(33)32-16-21(17-9-5-3-6-10-17)23(31-32)18-11-7-4-8-12-18/h3-14,21,25H,15-16H2,1-2H3,(H,30,33)
InChIKeyIEQFBCNWFIPEIR-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.04
Rot. Bonds5

About N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide

N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294720) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294720
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC NameN-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)N3CC(c4ccccc4)C(c4ccccc4)=N3)cc(OC(F)F)c2O1
InChIInChI=1S/C27H25F2N3O3/c1-27(2)15-19-13-20(14-22(24(19)35-27)34-25(28)29)30-26(33)32-16-21(17-9-5-3-6-10-17)23(31-32)18-11-7-4-8-12-18/h3-14,21,25H,15-16H2,1-2H3,(H,30,33)
InChIKeyIEQFBCNWFIPEIR-UHFFFAOYSA-N
XLogP6.04
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide (CID 21294720) is N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide is CC1(C)Cc2cc(NC(=O)N3CC(c4ccccc4)C(c4ccccc4)=N3)cc(OC(F)F)c2O1.
What is the InChIKey of N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is IEQFBCNWFIPEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-27(2)15-19-13-20(14-22(24(19)35-27)34-25(28)29)30-26(33)32-16-21(17-9-5-3-6-10-17)23(31-32)18-11-7-4-8-12-18/h3-14,21,25H,15-16H2,1-2H3,(H,30,33).
What are the key properties of N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide?
N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(difluoromethoxy)-2,2-dimethyl-3H-1-benzofuran-5-yl]-4,5-diphenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).