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

C24H25Cl2N5O3 — CID 139214253

IUPAC1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESCOc1ccc(C2C(n3cncn3)C(C(C)(C)C)=NN2C(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H25Cl2N5O3/c1-24(2,3)23-22(30-14-27-13-28-30)21(15-5-8-17(33-4)9-6-15)31(29-23)20(32)12-34-19-10-7-16(25)11-18(19)26/h5-11,13-14,21-22H,12H2,1-4H3
InChIKeyMGHMWJFFKJUYPY-UHFFFAOYSA-N
MW502.40 g/mol
LogP5.20
Rot. Bonds6

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

1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 139214253) has the molecular formula C24H25Cl2N5O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID139214253
Molecular FormulaC24H25Cl2N5O3
Molecular Weight502.40 g/mol
Exact Mass501.13
IUPAC Name1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESCOc1ccc(C2C(n3cncn3)C(C(C)(C)C)=NN2C(=O)COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H25Cl2N5O3/c1-24(2,3)23-22(30-14-27-13-28-30)21(15-5-8-17(33-4)9-6-15)31(29-23)20(32)12-34-19-10-7-16(25)11-18(19)26/h5-11,13-14,21-22H,12H2,1-4H3
InChIKeyMGHMWJFFKJUYPY-UHFFFAOYSA-N
XLogP5.20
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 139214253) is 1-[5-tert-butyl-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone is COc1ccc(C2C(n3cncn3)C(C(C)(C)C)=NN2C(=O)COc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is MGHMWJFFKJUYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3/c1-24(2,3)23-22(30-14-27-13-28-30)21(15-5-8-17(33-4)9-6-15)31(29-23)20(32)12-34-19-10-7-16(25)11-18(19)26/h5-11,13-14,21-22H,12H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone?
1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 502.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 139214253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).