3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one

C20H22ClN7O — CID 71703546

IUPAC3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one
SMILESO=C(CC(Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H22ClN7O/c21-18-6-4-16(5-7-18)17(14-28-15-23-24-25-28)13-20(29)27-11-9-26(10-12-27)19-3-1-2-8-22-19/h1-8,15,17H,9-14H2
InChIKeyIRQDGPLJAZJOMO-UHFFFAOYSA-N
MW411.90 g/mol
LogP2.24
Rot. Bonds6

About 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one

3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one (PubChem CID 71703546) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one
PubChem CID71703546
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one
SMILESO=C(CC(Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H22ClN7O/c21-18-6-4-16(5-7-18)17(14-28-15-23-24-25-28)13-20(29)27-11-9-26(10-12-27)19-3-1-2-8-22-19/h1-8,15,17H,9-14H2
InChIKeyIRQDGPLJAZJOMO-UHFFFAOYSA-N
XLogP2.24
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-(4-chlorophenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 97266554
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78768459
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109002818
(1R,9S)-11-[(3S)-3-(4-chlorophenyl)-4-(tetrazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982825
N-[(4-chlorophenyl)methyl]-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113162741
(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate
CID 6926315
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 47411908
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 51934519
1-(4-chlorophenyl)-1-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-one
CID 91345615

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one (CID 71703546) is 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one is O=C(CC(Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one?
The InChIKey is IRQDGPLJAZJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c21-18-6-4-16(5-7-18)17(14-28-15-23-24-25-28)13-20(29)27-11-9-26(10-12-27)19-3-1-2-8-22-19/h1-8,15,17H,9-14H2.
What are the key properties of 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one?
3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one has a molecular weight of 411.90 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-4-(tetrazol-1-yl)butan-1-one is sourced from PubChem (CID 71703546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).