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

C23H21Cl4N5O2 — CID 71652320

IUPAC1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESCC(C)(C)C1=NN(C(=O)COc2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)C1n1cncn1
InChIInChI=1S/C23H21Cl4N5O2/c1-23(2,3)22-21(31-12-28-11-29-31)20(15-6-4-13(24)8-16(15)26)32(30-22)19(33)10-34-18-7-5-14(25)9-17(18)27/h4-9,11-12,20-21H,10H2,1-3H3
InChIKeyQLJBARKWKNBNDB-UHFFFAOYSA-N
MW541.27 g/mol
LogP6.50
Rot. Bonds5

About 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

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 (PubChem CID 71652320) has the molecular formula C23H21Cl4N5O2 and a molecular weight of 541.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID71652320
Molecular FormulaC23H21Cl4N5O2
Molecular Weight541.27 g/mol
Exact Mass539.04
IUPAC Name1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESCC(C)(C)C1=NN(C(=O)COc2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)C1n1cncn1
InChIInChI=1S/C23H21Cl4N5O2/c1-23(2,3)22-21(31-12-28-11-29-31)20(15-6-4-13(24)8-16(15)26)32(30-22)19(33)10-34-18-7-5-14(25)9-17(18)27/h4-9,11-12,20-21H,10H2,1-3H3
InChIKeyQLJBARKWKNBNDB-UHFFFAOYSA-N
XLogP6.50
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.27
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-(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
1-[3-(2,4-Dichlorophenyl)-5-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
CID 139214254
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-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1=NN(C(=O)COc2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)C1n1cncn1.
What is the InChIKey of 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?
The InChIKey is QLJBARKWKNBNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl4N5O2/c1-23(2,3)22-21(31-12-28-11-29-31)20(15-6-4-13(24)8-16(15)26)32(30-22)19(33)10-34-18-7-5-14(25)9-17(18)27/h4-9,11-12,20-21H,10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 541.27 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71652320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).