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

C23H16Cl2F3N3O2 — CID 13191301

IUPACN-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H16Cl2F3N3O2/c24-19-10-7-16(11-20(19)25)29-23(32)31-12-18(13-1-5-15(26)6-2-13)21(30-31)14-3-8-17(9-4-14)33-22(27)28/h1-11,18,22H,12H2,(H,29,32)
InChIKeyNLRMRAKDXNWUSI-UHFFFAOYSA-N
MW494.30 g/mol
LogP6.77
Rot. Bonds5

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

N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13191301) has the molecular formula C23H16Cl2F3N3O2 and a molecular weight of 494.30 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID13191301
Molecular FormulaC23H16Cl2F3N3O2
Molecular Weight494.30 g/mol
Exact Mass493.06
IUPAC NameN-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H16Cl2F3N3O2/c24-19-10-7-16(11-20(19)25)29-23(32)31-12-18(13-1-5-15(26)6-2-13)21(30-31)14-3-8-17(9-4-14)33-22(27)28/h1-11,18,22H,12H2,(H,29,32)
InChIKeyNLRMRAKDXNWUSI-UHFFFAOYSA-N
XLogP6.77
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.30
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 13191301) is N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CC(c2ccc(F)cc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is NLRMRAKDXNWUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O2/c24-19-10-7-16(11-20(19)25)29-23(32)31-12-18(13-1-5-15(26)6-2-13)21(30-31)14-3-8-17(9-4-14)33-22(27)28/h1-11,18,22H,12H2,(H,29,32).
What are the key properties of N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 494.30 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13191301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).