2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H18ClF6N3O — CID 118431775

IUPAC2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H18ClF6N3O/c25-18-6-1-2-7-19(18)34-20(13-21(33-34)22(35,23(26,27)28)24(29,30)31)15-10-8-14(9-11-15)16-4-3-5-17(32)12-16/h1-12,20,35H,13,32H2
InChIKeyUICNHGAFAGABKY-UHFFFAOYSA-N
MW513.87 g/mol
LogP6.75
Rot. Bonds4

About 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431775) has the molecular formula C24H18ClF6N3O and a molecular weight of 513.87 g/mol. Its IUPAC name is 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431775
Molecular FormulaC24H18ClF6N3O
Molecular Weight513.87 g/mol
Exact Mass513.10
IUPAC Name2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c1
InChIInChI=1S/C24H18ClF6N3O/c25-18-6-1-2-7-19(18)34-20(13-21(33-34)22(35,23(26,27)28)24(29,30)31)15-10-8-14(9-11-15)16-4-3-5-17(32)12-16/h1-12,20,35H,13,32H2
InChIKeyUICNHGAFAGABKY-UHFFFAOYSA-N
XLogP6.75
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.87
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431775) is 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1cccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)c1.
What is the InChIKey of 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is UICNHGAFAGABKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF6N3O/c25-18-6-1-2-7-19(18)34-20(13-21(33-34)22(35,23(26,27)28)24(29,30)31)15-10-8-14(9-11-15)16-4-3-5-17(32)12-16/h1-12,20,35H,13,32H2.
What are the key properties of 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 513.87 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminophenyl)phenyl]-2-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).