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

C23H24ClN5O2 — CID 71652482

IUPAC1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
SMILESCC(C)(C)C1=NN(C(=O)COc2ccc(Cl)cc2)C(c2ccccc2)C1n1cncn1
InChIInChI=1S/C23H24ClN5O2/c1-23(2,3)22-21(28-15-25-14-26-28)20(16-7-5-4-6-8-16)29(27-22)19(30)13-31-18-11-9-17(24)10-12-18/h4-12,14-15,20-21H,13H2,1-3H3
InChIKeyXFPCTDQFVXXMEO-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.54
Rot. Bonds5

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

1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 71652482) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 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-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID71652482
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
SMILESCC(C)(C)C1=NN(C(=O)COc2ccc(Cl)cc2)C(c2ccccc2)C1n1cncn1
InChIInChI=1S/C23H24ClN5O2/c1-23(2,3)22-21(28-15-25-14-26-28)20(16-7-5-4-6-8-16)29(27-22)19(30)13-31-18-11-9-17(24)10-12-18/h4-12,14-15,20-21H,13H2,1-3H3
InChIKeyXFPCTDQFVXXMEO-UHFFFAOYSA-N
XLogP4.54
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)piperidino]-1-ethanone
CID 87052095
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
2-[4-Chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264228
2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54059622
1-[2-[4-Chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 58678229
2-[4-chloro-2-(tetrazol-1-ylmethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69105480
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

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-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone (CID 71652482) is 1-[5-tert-butyl-3-phenyl-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-phenyl-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-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone is CC(C)(C)C1=NN(C(=O)COc2ccc(Cl)cc2)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-(4-chlorophenoxy)ethanone?
The InChIKey is XFPCTDQFVXXMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-23(2,3)22-21(28-15-25-14-26-28)20(16-7-5-4-6-8-16)29(27-22)19(30)13-31-18-11-9-17(24)10-12-18/h4-12,14-15,20-21H,13H2,1-3H3.
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-(4-chlorophenoxy)ethanone?
1-[5-tert-butyl-3-phenyl-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 437.93 g/mol, XLogP of 4.54, 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-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 71652482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).