N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide

C22H16Cl3N3O — CID 3042082

IUPACN,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H16Cl3N3O/c23-16-5-1-14(2-6-16)20-13-28(22(29)26-19-11-9-18(25)10-12-19)27-21(20)15-3-7-17(24)8-4-15/h1-12,20H,13H2,(H,26,29)
InChIKeyZIDQXZZLCKJURB-UHFFFAOYSA-N
MW444.75 g/mol
LogP6.68
Rot. Bonds3

About N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide

N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 3042082) has the molecular formula C22H16Cl3N3O and a molecular weight of 444.75 g/mol. Its IUPAC name is N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID3042082
Molecular FormulaC22H16Cl3N3O
Molecular Weight444.75 g/mol
Exact Mass443.04
IUPAC NameN,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H16Cl3N3O/c23-16-5-1-14(2-6-16)20-13-28(22(29)26-19-11-9-18(25)10-12-19)27-21(20)15-3-7-17(24)8-4-15/h1-12,20H,13H2,(H,26,29)
InChIKeyZIDQXZZLCKJURB-UHFFFAOYSA-N
XLogP6.68
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Chlorophenyl)-1-(4-chlorophenylcarbamoyl)-2-pyrazoline
CID 162606
N,3-Bis(4-chlorophenyl)-4,5-dihydro-4-phenyl-1H-pyrazole-1-carboxamide
CID 173664
1H-Pyrazole-1-carboxamide, 4,5-dihydro-3-(4-chlorophenyl)-4-phenyl-N-(4-(trifluoromethyl)phenyl)-
CID 3042085
1-[Bis(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-
CID 11524275
N-(3-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 3670283
N-(4-chlorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 3835788
3,5-bis(4-fluorophenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 10833431
N,3-bis(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 134156846
N-(3,4-dichlorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 2949619
N-(3,3-diphenylpropyl)[(4-chlorophenyl)amino]carboxamide
CID 3431830
1H-Pyrazole-1-carboxamide, 4,5-dihydro-3-(4-chlorophenyl)-N-(4-cyanophenyl)-4-phenyl-
CID 3042086
1H-Pyrazole-1-carboxamide, 4,5-dihydro-3-(4-chlorophenyl)-4-phenyl-N-(3-(trifluoromethyl)phenyl)-
CID 3042084

Frequently Asked Questions

What is the IUPAC name of N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 3042082) is N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ZIDQXZZLCKJURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O/c23-16-5-1-14(2-6-16)20-13-28(22(29)26-19-11-9-18(25)10-12-19)27-21(20)15-3-7-17(24)8-4-15/h1-12,20H,13H2,(H,26,29).
What are the key properties of N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 444.75 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4,5-tris(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 3042082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).