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

C24H26ClN5O3 — CID 71652636

IUPAC1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
SMILESCOc1ccc(C2C(n3cncn3)C(C(C)(C)C)=NN2C(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClN5O3/c1-24(2,3)23-22(29-15-26-14-27-29)21(16-5-9-18(32-4)10-6-16)30(28-23)20(31)13-33-19-11-7-17(25)8-12-19/h5-12,14-15,21-22H,13H2,1-4H3
InChIKeyZODMHLWRXUJAQU-UHFFFAOYSA-N
MW467.96 g/mol
LogP4.55
Rot. Bonds6

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

1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 71652636) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 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-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID71652636
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
SMILESCOc1ccc(C2C(n3cncn3)C(C(C)(C)C)=NN2C(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClN5O3/c1-24(2,3)23-22(29-15-26-14-27-29)21(16-5-9-18(32-4)10-6-16)30(28-23)20(31)13-33-19-11-7-17(25)8-12-19/h5-12,14-15,21-22H,13H2,1-4H3
InChIKeyZODMHLWRXUJAQU-UHFFFAOYSA-N
XLogP4.55
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[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-(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

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-(4-chlorophenoxy)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-(4-chlorophenoxy)ethanone (CID 71652636) is 1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)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-(4-chlorophenoxy)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-(4-chlorophenoxy)ethanone is COc1ccc(C2C(n3cncn3)C(C(C)(C)C)=NN2C(=O)COc2ccc(Cl)cc2)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-(4-chlorophenoxy)ethanone?
The InChIKey is ZODMHLWRXUJAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-24(2,3)23-22(29-15-26-14-27-29)21(16-5-9-18(32-4)10-6-16)30(28-23)20(31)13-33-19-11-7-17(25)8-12-19/h5-12,14-15,21-22H,13H2,1-4H3.
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-(4-chlorophenoxy)ethanone?
1-[5-tert-butyl-3-(4-methoxyphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 467.96 g/mol, XLogP of 4.55, 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-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 71652636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).