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

C23H25N5O2 — CID 71652481

IUPAC1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
SMILESCC(C)(C)C1=NN(C(=O)COc2ccccc2)C(c2ccccc2)C1n1cncn1
InChIInChI=1S/C23H25N5O2/c1-23(2,3)22-21(27-16-24-15-25-27)20(17-10-6-4-7-11-17)28(26-22)19(29)14-30-18-12-8-5-9-13-18/h4-13,15-16,20-21H,14H2,1-3H3
InChIKeyJBOQULQABJMKFP-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.88
Rot. Bonds5

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

1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone (PubChem CID 71652481) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 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-phenoxyethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
PubChem CID71652481
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone
SMILESCC(C)(C)C1=NN(C(=O)COc2ccccc2)C(c2ccccc2)C1n1cncn1
InChIInChI=1S/C23H25N5O2/c1-23(2,3)22-21(27-16-24-15-25-27)20(17-10-6-4-7-11-17)28(26-22)19(29)14-30-18-12-8-5-9-13-18/h4-13,15-16,20-21H,14H2,1-3H3
InChIKeyJBOQULQABJMKFP-UHFFFAOYSA-N
XLogP3.88
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Ethylphenoxy)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143139
1-{3-[(4-Benzyl-4H-1,2,4-triazol-3-YL)methyl]pyrrolidin-1-YL}-2-(4-fluorophenoxy)ethan-1-one
CID 124041190
2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 164640032
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-(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

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-phenoxyethanone?
The IUPAC name of 1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone (CID 71652481) is 1-[5-tert-butyl-3-phenyl-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-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone is CC(C)(C)C1=NN(C(=O)COc2ccccc2)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-phenoxyethanone?
The InChIKey is JBOQULQABJMKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-23(2,3)22-21(27-16-24-15-25-27)20(17-10-6-4-7-11-17)28(26-22)19(29)14-30-18-12-8-5-9-13-18/h4-13,15-16,20-21H,14H2,1-3H3.
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-phenoxyethanone?
1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-phenoxyethanone has a molecular weight of 403.49 g/mol, XLogP of 3.88, 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-phenoxyethanone is sourced from PubChem (CID 71652481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).