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

C23H23Cl2N5O2 — CID 71652318

IUPAC1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
SMILESCC(C)(C)C1=NN(C(=O)COc2ccccc2)C(c2ccc(Cl)cc2Cl)C1n1cncn1
InChIInChI=1S/C23H23Cl2N5O2/c1-23(2,3)22-21(29-14-26-13-27-29)20(17-10-9-15(24)11-18(17)25)30(28-22)19(31)12-32-16-7-5-4-6-8-16/h4-11,13-14,20-21H,12H2,1-3H3
InChIKeyJLMVPOFKYGFBQG-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.19
Rot. Bonds5

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

1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone (PubChem CID 71652318) has the molecular formula C23H23Cl2N5O2 and a molecular weight of 472.38 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-phenoxyethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
PubChem CID71652318
Molecular FormulaC23H23Cl2N5O2
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
SMILESCC(C)(C)C1=NN(C(=O)COc2ccccc2)C(c2ccc(Cl)cc2Cl)C1n1cncn1
InChIInChI=1S/C23H23Cl2N5O2/c1-23(2,3)22-21(29-14-26-13-27-29)20(17-10-9-15(24)11-18(17)25)30(28-22)19(31)12-32-16-7-5-4-6-8-16/h4-11,13-14,20-21H,12H2,1-3H3
InChIKeyJLMVPOFKYGFBQG-UHFFFAOYSA-N
XLogP5.19
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.19
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-[{1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1H-tetrazol-5-yl}(2,4-dichlorophenyl)methyl]piperidine
CID 3967685
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 1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone?
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-phenoxyethanone (CID 71652318) is 1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone.
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-phenoxyethanone?
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-phenoxyethanone is CC(C)(C)C1=NN(C(=O)COc2ccccc2)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-phenoxyethanone?
The InChIKey is JLMVPOFKYGFBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2/c1-23(2,3)22-21(29-14-26-13-27-29)20(17-10-9-15(24)11-18(17)25)30(28-22)19(31)12-32-16-7-5-4-6-8-16/h4-11,13-14,20-21H,12H2,1-3H3.
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-phenoxyethanone?
1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone has a molecular weight of 472.38 g/mol, XLogP of 5.19, 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-phenoxyethanone is sourced from PubChem (CID 71652318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).