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

C24H17ClF5N3O3 — CID 13274995

IUPAC4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H17ClF5N3O3/c25-16-5-1-14(2-6-16)20-13-33(32-21(20)15-3-9-18(10-4-15)35-22(26)27)23(34)31-17-7-11-19(12-8-17)36-24(28,29)30/h1-12,20,22H,13H2,(H,31,34)
InChIKeyFRQFQHSLFBAENC-UHFFFAOYSA-N
MW525.86 g/mol
LogP6.88
Rot. Bonds6

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

4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13274995) has the molecular formula C24H17ClF5N3O3 and a molecular weight of 525.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID13274995
Molecular FormulaC24H17ClF5N3O3
Molecular Weight525.86 g/mol
Exact Mass525.09
IUPAC Name4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C24H17ClF5N3O3/c25-16-5-1-14(2-6-16)20-13-33(32-21(20)15-3-9-18(10-4-15)35-22(26)27)23(34)31-17-7-11-19(12-8-17)36-24(28,29)30/h1-12,20,22H,13H2,(H,31,34)
InChIKeyFRQFQHSLFBAENC-UHFFFAOYSA-N
XLogP6.88
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.86
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 13274995) is 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is FRQFQHSLFBAENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF5N3O3/c25-16-5-1-14(2-6-16)20-13-33(32-21(20)15-3-9-18(10-4-15)35-22(26)27)23(34)31-17-7-11-19(12-8-17)36-24(28,29)30/h1-12,20,22H,13H2,(H,31,34).
What are the key properties of 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 525.86 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13274995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).