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

C25H19Cl2N5O2 — CID 139214254

IUPAC1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1N=C(c2ccccc2)C(n2cncn2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2N5O2/c26-18-11-12-20(21(27)13-18)24-25(31-16-28-15-29-31)23(17-7-3-1-4-8-17)30-32(24)22(33)14-34-19-9-5-2-6-10-19/h1-13,15-16,24-25H,14H2
InChIKeyDETNTJDSFANECX-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.19
Rot. Bonds6

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

1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone (PubChem CID 139214254) has the molecular formula C25H19Cl2N5O2 and a molecular weight of 492.37 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
PubChem CID139214254
Molecular FormulaC25H19Cl2N5O2
Molecular Weight492.37 g/mol
Exact Mass491.09
IUPAC Name1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1N=C(c2ccccc2)C(n2cncn2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2N5O2/c26-18-11-12-20(21(27)13-18)24-25(31-16-28-15-29-31)23(17-7-3-1-4-8-17)30-32(24)22(33)14-34-19-9-5-2-6-10-19/h1-13,15-16,24-25H,14H2
InChIKeyDETNTJDSFANECX-UHFFFAOYSA-N
XLogP5.19
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone (CID 139214254) is 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1N=C(c2ccccc2)C(n2cncn2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone?
The InChIKey is DETNTJDSFANECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O2/c26-18-11-12-20(21(27)13-18)24-25(31-16-28-15-29-31)23(17-7-3-1-4-8-17)30-32(24)22(33)14-34-19-9-5-2-6-10-19/h1-13,15-16,24-25H,14H2.
What are the key properties of 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone?
1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone has a molecular weight of 492.37 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 139214254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).