2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one

C21H23ClN6O2 — CID 112800579

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(c2cccc(O)c2)CC1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN6O2/c1-2-19(28-24-20(23-25-28)15-6-8-16(22)9-7-15)21(30)27-12-10-26(11-13-27)17-4-3-5-18(29)14-17/h3-9,14,19,29H,2,10-13H2,1H3
InChIKeyGPMLRLAKUSXUTQ-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.00
Rot. Bonds5

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 112800579) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID112800579
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(c2cccc(O)c2)CC1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN6O2/c1-2-19(28-24-20(23-25-28)15-6-8-16(22)9-7-15)21(30)27-12-10-26(11-13-27)17-4-3-5-18(29)14-17/h3-9,14,19,29H,2,10-13H2,1H3
InChIKeyGPMLRLAKUSXUTQ-UHFFFAOYSA-N
XLogP3.00
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 25382902
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]butan-1-one
CID 56512012
4-[[4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]piperazin-1-yl]methyl]benzamide
CID 112827487
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
CID 120820212
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]benzohydrazide
CID 51246951
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
(2R)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
CID 100662526
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N,N-dipropylbutanamide
CID 134022286
2,4-dichloro-N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 112800513
(4-carbamoylphenyl)methyl (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 26971559
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 1458013
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
CID 55441302

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one (CID 112800579) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one is CCC(C(=O)N1CCN(c2cccc(O)c2)CC1)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is GPMLRLAKUSXUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-2-19(28-24-20(23-25-28)15-6-8-16(22)9-7-15)21(30)27-12-10-26(11-13-27)17-4-3-5-18(29)14-17/h3-9,14,19,29H,2,10-13H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one?
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 426.91 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 112800579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).