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

C23H17Cl2F2N3O2 — CID 13191240

IUPACN-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H17Cl2F2N3O2/c24-19-11-8-16(12-20(19)25)28-23(31)30-13-18(14-4-2-1-3-5-14)21(29-30)15-6-9-17(10-7-15)32-22(26)27/h1-12,18,22H,13H2,(H,28,31)
InChIKeyRUPUIBZPJWYRBF-UHFFFAOYSA-N
MW476.31 g/mol
LogP6.63
Rot. Bonds5

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

N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 13191240) has the molecular formula C23H17Cl2F2N3O2 and a molecular weight of 476.31 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID13191240
Molecular FormulaC23H17Cl2F2N3O2
Molecular Weight476.31 g/mol
Exact Mass475.07
IUPAC NameN-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
InChIInChI=1S/C23H17Cl2F2N3O2/c24-19-11-8-16(12-20(19)25)28-23(31)30-13-18(14-4-2-1-3-5-14)21(29-30)15-6-9-17(10-7-15)32-22(26)27/h1-12,18,22H,13H2,(H,28,31)
InChIKeyRUPUIBZPJWYRBF-UHFFFAOYSA-N
XLogP6.63
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.31
LogP ≤ 56.63
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-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 13191240) is N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CC(c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RUPUIBZPJWYRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2N3O2/c24-19-11-8-16(12-20(19)25)28-23(31)30-13-18(14-4-2-1-3-5-14)21(29-30)15-6-9-17(10-7-15)32-22(26)27/h1-12,18,22H,13H2,(H,28,31).
What are the key properties of N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
N-(3,4-dichlorophenyl)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 476.31 g/mol, XLogP of 6.63, 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-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 13191240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).