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

C19H15F6N3O3 — CID 13275004

IUPAC5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)F)cc1)N1CCC(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C19H15F6N3O3/c20-16(21)19(24,25)31-14-7-3-12(4-8-14)26-18(29)28-10-9-15(27-28)11-1-5-13(6-2-11)30-17(22)23/h1-8,16-17H,9-10H2,(H,26,29)
InChIKeyWHQOGZZJHFXZNH-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.17
Rot. Bonds7

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

5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13275004) has the molecular formula C19H15F6N3O3 and a molecular weight of 447.34 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID13275004
Molecular FormulaC19H15F6N3O3
Molecular Weight447.34 g/mol
Exact Mass447.10
IUPAC Name5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)F)cc1)N1CCC(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C19H15F6N3O3/c20-16(21)19(24,25)31-14-7-3-12(4-8-14)26-18(29)28-10-9-15(27-28)11-1-5-13(6-2-11)30-17(22)23/h1-8,16-17H,9-10H2,(H,26,29)
InChIKeyWHQOGZZJHFXZNH-UHFFFAOYSA-N
XLogP5.17
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.17
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

(2E)-2-(4-ethoxybenzylidene)-N-phenylhydrazinecarboxamide
CID 9556778
1-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6250499
1H-Pyrazole-1-carboxamide, 4,5-dihydro-3-(4-chlorophenyl)-N-(4-(1-methylethoxy)phenyl)-
CID 3047055
Propiophenone, 3-(diethylamino)-, 4-(p-methoxyphenyl)semicarbazone, hydrochloride
CID 24843878
Propiophenone, 3-(dimethylamino)-, 4-(p-methoxyphenyl)semicarbazone, hydrochloride
CID 24843887
3-{2-[3-(4-Ethoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]ethyl}-1-[4-(trifluoromethyl)phenyl]urea
CID 25816366
1-(2,5-difluorophenyl)-3-(2-(3-(4-ethoxyphenyl)-6-oxopyridazin-1(6H)-yl)ethyl)urea
CID 25816378
3-[3-(6-Oxo-3-phenyl-1,6-dihydropyridazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]urea
CID 25882080
1-(2,4-Difluorophenyl)-3-{3-[3-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]propyl}urea
CID 25882109
1-(3-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)propyl)-3-(4-methoxyphenyl)urea
CID 25882233
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299387
1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
CID 155561225

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 13275004) is 5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)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)N1CCC(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is WHQOGZZJHFXZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O3/c20-16(21)19(24,25)31-14-7-3-12(4-8-14)26-18(29)28-10-9-15(27-28)11-1-5-13(6-2-11)30-17(22)23/h1-8,16-17H,9-10H2,(H,26,29).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-[4-(difluoromethoxy)phenyl]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 447.34 g/mol, XLogP of 5.17, 7 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-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13275004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).