1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide

C21H14F8N4O3 — CID 53318633

IUPAC1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide
SMILESNC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(C(F)(F)F)c3OCC(F)(F)C(F)(F)F)c2)n1
InChIInChI=1S/C21H14F8N4O3/c22-19(23,21(27,28)29)9-36-16-12(5-2-6-13(16)20(24,25)26)10-3-1-4-11(7-10)33-15(18(31)35)8-14(32-33)17(30)34/h1-8H,9H2,(H2,30,34)(H2,31,35)
InChIKeyLQBHOJPQVSFKSZ-UHFFFAOYSA-N
MW522.35 g/mol
LogP4.33
Rot. Bonds7

About 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide

1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide (PubChem CID 53318633) has the molecular formula C21H14F8N4O3 and a molecular weight of 522.35 g/mol. Its IUPAC name is 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide
PubChem CID53318633
Molecular FormulaC21H14F8N4O3
Molecular Weight522.35 g/mol
Exact Mass522.09
IUPAC Name1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide
SMILESNC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(C(F)(F)F)c3OCC(F)(F)C(F)(F)F)c2)n1
InChIInChI=1S/C21H14F8N4O3/c22-19(23,21(27,28)29)9-36-16-12(5-2-6-13(16)20(24,25)26)10-3-1-4-11(7-10)33-15(18(31)35)8-14(32-33)17(30)34/h1-8H,9H2,(H2,30,34)(H2,31,35)
InChIKeyLQBHOJPQVSFKSZ-UHFFFAOYSA-N
XLogP4.33
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrazole scaffold, 1b
CID 25218466
5-Methyl-1-[2'-(trifluoromethoxy)-1,1'-biphenyl-3-yl]-1H-pyrazole-3-carboxamide
CID 9950804
N-(2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25216415
1-(3-((2-aminoethylamino)methyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46879898
N-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
N-(5-fluoro-2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880096
5-amino-1-(2''-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole-3-carboxamide
CID 49866007
1-[6-fluoro-2'-(trifluoromethoxy)-1,1'-biphenyl-3-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 49866119
1-(2''-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole-3,5-dicarboxamide
CID 53320375
ethyl 3-carbamoyl-1-(2''-(trifluoromethoxy)biphenyl-3-yl)-1H-pyrazole-5-carboxylate
CID 53322584
5-methyl-1-(2''-phenoxybiphenyl-3-yl)-1H-pyrazole-3-carboxamide
CID 11268687
5-methyl-N-[3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 44313596

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide (CID 53318633) is 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide is NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(C(F)(F)F)c3OCC(F)(F)C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
The InChIKey is LQBHOJPQVSFKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F8N4O3/c22-19(23,21(27,28)29)9-36-16-12(5-2-6-13(16)20(24,25)26)10-3-1-4-11(7-10)33-15(18(31)35)8-14(32-33)17(30)34/h1-8H,9H2,(H2,30,34)(H2,31,35).
What are the key properties of 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide?
1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide has a molecular weight of 522.35 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,2,3,3,3-pentafluoropropoxy)-3-(trifluoromethyl)phenyl]phenyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 53318633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).