5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole

C21H13Cl5N2 — CID 3065978

IUPAC5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole
SMILESClc1ccc(C2=NN(c3c(Cl)cccc3Cl)C(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C21H13Cl5N2/c22-14-7-4-12(5-8-14)19-11-20(13-6-9-15(23)18(26)10-13)28(27-19)21-16(24)2-1-3-17(21)25/h1-10,20H,11H2
InChIKeyYAIOXXUUBKUORT-UHFFFAOYSA-N
MW470.61 g/mol
LogP8.31
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole

5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole (PubChem CID 3065978) has the molecular formula C21H13Cl5N2 and a molecular weight of 470.61 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole
PubChem CID3065978
Molecular FormulaC21H13Cl5N2
Molecular Weight470.61 g/mol
Exact Mass467.95
IUPAC Name5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole
SMILESClc1ccc(C2=NN(c3c(Cl)cccc3Cl)C(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C21H13Cl5N2/c22-14-7-4-12(5-8-14)19-11-20(13-6-9-15(23)18(26)10-13)28(27-19)21-16(24)2-1-3-17(21)25/h1-10,20H,11H2
InChIKeyYAIOXXUUBKUORT-UHFFFAOYSA-N
XLogP8.31
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole?
The IUPAC name of 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole (CID 3065978) is 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole is Clc1ccc(C2=NN(c3c(Cl)cccc3Cl)C(c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole?
The InChIKey is YAIOXXUUBKUORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl5N2/c22-14-7-4-12(5-8-14)19-11-20(13-6-9-15(23)18(26)10-13)28(27-19)21-16(24)2-1-3-17(21)25/h1-10,20H,11H2.
What are the key properties of 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole?
5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole has a molecular weight of 470.61 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 3065978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).