5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide

C24H18F5N3O2 — CID 13102613

IUPAC5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H18F5N3O2/c25-22(26)34-19-12-6-16(7-13-19)21-20(15-4-2-1-3-5-15)14-32(31-21)23(33)30-18-10-8-17(9-11-18)24(27,28)29/h1-13,20,22H,14H2,(H,30,33)
InChIKeyLVKIMDSEZMMEAT-UHFFFAOYSA-N
MW475.42 g/mol
LogP6.34
Rot. Bonds5

About 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide

5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13102613) has the molecular formula C24H18F5N3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID13102613
Molecular FormulaC24H18F5N3O2
Molecular Weight475.42 g/mol
Exact Mass475.13
IUPAC Name5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H18F5N3O2/c25-22(26)34-19-12-6-16(7-13-19)21-20(15-4-2-1-3-5-15)14-32(31-21)23(33)30-18-10-8-17(9-11-18)24(27,28)29/h1-13,20,22H,14H2,(H,30,33)
InChIKeyLVKIMDSEZMMEAT-UHFFFAOYSA-N
XLogP6.34
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 13102613) is 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LVKIMDSEZMMEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O2/c25-22(26)34-19-12-6-16(7-13-19)21-20(15-4-2-1-3-5-15)14-32(31-21)23(33)30-18-10-8-17(9-11-18)24(27,28)29/h1-13,20,22H,14H2,(H,30,33).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13102613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).