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

C23H22Cl3N5O2 — CID 71652319

IUPAC1-[5-tert-butyl-3-(2,4-dichlorophenyl)-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(c2ccc(Cl)cc2Cl)C1n1cncn1
InChIInChI=1S/C23H22Cl3N5O2/c1-23(2,3)22-21(30-13-27-12-28-30)20(17-9-6-15(25)10-18(17)26)31(29-22)19(32)11-33-16-7-4-14(24)5-8-16/h4-10,12-13,20-21H,11H2,1-3H3
InChIKeyDATGTLYDQOEQMZ-UHFFFAOYSA-N
MW506.82 g/mol
LogP5.84
Rot. Bonds5

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

1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 71652319) has the molecular formula C23H22Cl3N5O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID71652319
Molecular FormulaC23H22Cl3N5O2
Molecular Weight506.82 g/mol
Exact Mass505.08
IUPAC Name1-[5-tert-butyl-3-(2,4-dichlorophenyl)-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(c2ccc(Cl)cc2Cl)C1n1cncn1
InChIInChI=1S/C23H22Cl3N5O2/c1-23(2,3)22-21(30-13-27-12-28-30)20(17-9-6-15(25)10-18(17)26)31(29-22)19(32)11-33-16-7-4-14(24)5-8-16/h4-10,12-13,20-21H,11H2,1-3H3
InChIKeyDATGTLYDQOEQMZ-UHFFFAOYSA-N
XLogP5.84
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[{1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1H-tetrazol-5-yl}(2,4-dichlorophenyl)methyl]piperidine
CID 3967685
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-(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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone (CID 71652319) is 1-[5-tert-butyl-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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(c2ccc(Cl)cc2Cl)C1n1cncn1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is DATGTLYDQOEQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O2/c1-23(2,3)22-21(30-13-27-12-28-30)20(17-9-6-15(25)10-18(17)26)31(29-22)19(32)11-33-16-7-4-14(24)5-8-16/h4-10,12-13,20-21H,11H2,1-3H3.
What are the key properties of 1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone?
1-[5-tert-butyl-3-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 506.82 g/mol, XLogP of 5.84, 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-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 71652319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).