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

C21H23ClN6O2 — CID 78823933

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

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

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 78823933) 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-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID78823933
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCN(c2ccc(O)cc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN6O2/c1-2-19(28-24-20(23-25-28)15-3-5-16(22)6-4-15)21(30)27-13-11-26(12-14-27)17-7-9-18(29)10-8-17/h3-10,19,29H,2,11-14H2,1H3
InChIKeyJXCCHRPMUWUERL-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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one (CID 78823933) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one is CCC(C(=O)N1CCN(c2ccc(O)cc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is JXCCHRPMUWUERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-2-19(28-24-20(23-25-28)15-3-5-16(22)6-4-15)21(30)27-13-11-26(12-14-27)17-7-9-18(29)10-8-17/h3-10,19,29H,2,11-14H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one?
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(4-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-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 78823933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).