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

C24H17F6N3O2 — CID 13191299

IUPAC5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H17F6N3O2/c25-17-7-1-14(2-8-17)20-13-33(23(34)31-18-9-5-16(6-10-18)24(28,29)30)32-21(20)15-3-11-19(12-4-15)35-22(26)27/h1-12,20,22H,13H2,(H,31,34)
InChIKeyJAQCHGIQDYDYFA-UHFFFAOYSA-N
MW493.41 g/mol
LogP6.48
Rot. Bonds5

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

5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13191299) has the molecular formula C24H17F6N3O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID13191299
Molecular FormulaC24H17F6N3O2
Molecular Weight493.41 g/mol
Exact Mass493.12
IUPAC Name5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H17F6N3O2/c25-17-7-1-14(2-8-17)20-13-33(23(34)31-18-9-5-16(6-10-18)24(28,29)30)32-21(20)15-3-11-19(12-4-15)35-22(26)27/h1-12,20,22H,13H2,(H,31,34)
InChIKeyJAQCHGIQDYDYFA-UHFFFAOYSA-N
XLogP6.48
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 56.48
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-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 13191299) is 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is JAQCHGIQDYDYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O2/c25-17-7-1-14(2-8-17)20-13-33(23(34)31-18-9-5-16(6-10-18)24(28,29)30)32-21(20)15-3-11-19(12-4-15)35-22(26)27/h1-12,20,22H,13H2,(H,31,34).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide?
5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 493.41 g/mol, XLogP of 6.48, 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-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13191299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).