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

C21H15Cl3N2 — CID 580898

IUPAC2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole
SMILESClc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H15Cl3N2/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)19-11-9-18(24)10-12-19/h1-12,21H,13H2
InChIKeyUQUWTZKZUKIQBV-UHFFFAOYSA-N
MW401.72 g/mol
LogP7.00
Rot. Bonds3

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

2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole (PubChem CID 580898) has the molecular formula C21H15Cl3N2 and a molecular weight of 401.72 g/mol. Its IUPAC name is 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole
PubChem CID580898
Molecular FormulaC21H15Cl3N2
Molecular Weight401.72 g/mol
Exact Mass400.03
IUPAC Name2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole
SMILESClc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H15Cl3N2/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)19-11-9-18(24)10-12-19/h1-12,21H,13H2
InChIKeyUQUWTZKZUKIQBV-UHFFFAOYSA-N
XLogP7.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole?
The IUPAC name of 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole (CID 580898) is 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole is Clc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole?
The InChIKey is UQUWTZKZUKIQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)19-11-9-18(24)10-12-19/h1-12,21H,13H2.
What are the key properties of 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole?
2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole has a molecular weight of 401.72 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(4-chlorophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 580898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).