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

C25H19F6N3O3 — CID 13274990

IUPAC5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C25H19F6N3O3/c26-22(27)25(30,31)37-19-12-8-17(9-13-19)32-24(35)34-14-20(15-4-2-1-3-5-15)21(33-34)16-6-10-18(11-7-16)36-23(28)29/h1-13,20,22-23H,14H2,(H,32,35)
InChIKeySOXCSYHEGSHYQY-UHFFFAOYSA-N
MW523.43 g/mol
LogP6.56
Rot. Bonds8

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

5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13274990) has the molecular formula C25H19F6N3O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID13274990
Molecular FormulaC25H19F6N3O3
Molecular Weight523.43 g/mol
Exact Mass523.13
IUPAC Name5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C25H19F6N3O3/c26-22(27)25(30,31)37-19-12-8-17(9-13-19)32-24(35)34-14-20(15-4-2-1-3-5-15)21(33-34)16-6-10-18(11-7-16)36-23(28)29/h1-13,20,22-23H,14H2,(H,32,35)
InChIKeySOXCSYHEGSHYQY-UHFFFAOYSA-N
XLogP6.56
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134139103
N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide
CID 134154056
3-[3-(6-Oxo-3-phenyl-1,6-dihydropyridazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]urea
CID 25882080
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 70677293
1-[4-[2-Acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71460444
5-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-phenyl-4H-pyrazole-1-carboxamide
CID 134149105
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299387
5-Methyl-4-(4-phenylmethoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 3701951
1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11663435
N-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 13102611
N-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 13102612
5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13102613

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 13274990) is 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)C(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-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is SOXCSYHEGSHYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O3/c26-22(27)25(30,31)37-19-12-8-17(9-13-19)32-24(35)34-14-20(15-4-2-1-3-5-15)21(33-34)16-6-10-18(11-7-16)36-23(28)29/h1-13,20,22-23H,14H2,(H,32,35).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 523.43 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13274990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).