2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone

C25H18Cl3N5O2 — CID 139214255

IUPAC2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1N=C(c2ccccc2)C(n2cncn2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H18Cl3N5O2/c26-17-6-9-19(10-7-17)35-13-22(34)33-24(20-11-8-18(27)12-21(20)28)25(32-15-29-14-30-32)23(31-33)16-4-2-1-3-5-16/h1-12,14-15,24-25H,13H2
InChIKeyUEYXKCOZQJATCI-UHFFFAOYSA-N
MW526.81 g/mol
LogP5.85
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 139214255) has the molecular formula C25H18Cl3N5O2 and a molecular weight of 526.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID139214255
Molecular FormulaC25H18Cl3N5O2
Molecular Weight526.81 g/mol
Exact Mass525.05
IUPAC Name2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1N=C(c2ccccc2)C(n2cncn2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H18Cl3N5O2/c26-17-6-9-19(10-7-17)35-13-22(34)33-24(20-11-8-18(27)12-21(20)28)25(32-15-29-14-30-32)23(31-33)16-4-2-1-3-5-16/h1-12,14-15,24-25H,13H2
InChIKeyUEYXKCOZQJATCI-UHFFFAOYSA-N
XLogP5.85
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenoxy)-1-[(2R,5R)-4-[(4-fluorophenyl)methyl]-2-methyl-5-(1,2,4-triazol-1-ylmethyl)piperazin-1-yl]ethanone
CID 11167022
1-[5-Tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
CID 71652318
1-[5-Tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
CID 71652319
1-[5-Tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 71652320
1-[5-Tert-butyl-3-(4-chlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
CID 71652321
1-[5-Tert-butyl-3-(4-chlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
CID 71652479
1-[5-Tert-butyl-3-(4-chlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 71652480
1-[5-Tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
CID 71652481
1-[5-Tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
CID 71652482
1-[5-Tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 71652483
1-[5-Tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
CID 71652636
1-[5-Tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 139214253

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 139214255) is 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1N=C(c2ccccc2)C(n2cncn2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is UEYXKCOZQJATCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3N5O2/c26-17-6-9-19(10-7-17)35-13-22(34)33-24(20-11-8-18(27)12-21(20)28)25(32-15-29-14-30-32)23(31-33)16-4-2-1-3-5-16/h1-12,14-15,24-25H,13H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 526.81 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 139214255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).