1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone

C23H23Cl2N5O2 — CID 71652483

IUPAC1-[5-tert-butyl-3-phenyl-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(c2ccccc2)C1n1cncn1
InChIInChI=1S/C23H23Cl2N5O2/c1-23(2,3)22-21(29-14-26-13-27-29)20(15-7-5-4-6-8-15)30(28-22)19(31)12-32-18-10-9-16(24)11-17(18)25/h4-11,13-14,20-21H,12H2,1-3H3
InChIKeyWJTJHZSBJOIYKC-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.19
Rot. Bonds5

About 1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone

1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 71652483) has the molecular formula C23H23Cl2N5O2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-phenyl-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-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID71652483
Molecular FormulaC23H23Cl2N5O2
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name1-[5-tert-butyl-3-phenyl-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(c2ccccc2)C1n1cncn1
InChIInChI=1S/C23H23Cl2N5O2/c1-23(2,3)22-21(29-14-26-13-27-29)20(15-7-5-4-6-8-15)30(28-22)19(31)12-32-18-10-9-16(24)11-17(18)25/h4-11,13-14,20-21H,12H2,1-3H3
InChIKeyWJTJHZSBJOIYKC-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-(2,4-dichlorophenoxy)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 47083831
1-(2,4-dichlorophenoxy)-2-phenylpropan-2-ol
CID 62373347
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 35260204
1-(benzotriazol-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 2321100
N-benzyl-N-tert-butyl-2-(2,4-dichlorophenoxy)acetamide
CID 3303263
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 45146536
2-(2,4-dichlorophenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 12620177
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
2-(2,4-dichlorophenoxy)-N-pyridin-2-ylacetamide
CID 792334
N-(tert-butylcarbamoyl)-2-(2,4-dichlorophenoxy)acetamide
CID 2640450
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-phenyl-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-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 71652483) is 1-[5-tert-butyl-3-phenyl-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-phenyl-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-phenyl-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(c2ccccc2)C1n1cncn1.
What is the InChIKey of 1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is WJTJHZSBJOIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2/c1-23(2,3)22-21(29-14-26-13-27-29)20(15-7-5-4-6-8-15)30(28-22)19(31)12-32-18-10-9-16(24)11-17(18)25/h4-11,13-14,20-21H,12H2,1-3H3.
What are the key properties of 1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone 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-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 71652483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).