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

C21H22ClN7O3 — CID 25382902

IUPAC(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H22ClN7O3/c1-2-17(28-24-20(23-25-28)15-7-9-16(22)10-8-15)21(30)27-13-11-26(12-14-27)18-5-3-4-6-19(18)29(31)32/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1
InChIKeyWDPQOGDRYGFZFD-QGZVFWFLSA-N
MW455.91 g/mol
LogP3.20
Rot. Bonds6

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

(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one (PubChem CID 25382902) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
PubChem CID25382902
Molecular FormulaC21H22ClN7O3
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC Name(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H22ClN7O3/c1-2-17(28-24-20(23-25-28)15-7-9-16(22)10-8-15)21(30)27-13-11-26(12-14-27)18-5-3-4-6-19(18)29(31)32/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1
InChIKeyWDPQOGDRYGFZFD-QGZVFWFLSA-N
XLogP3.20
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(3-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112800579
4-[[4-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]piperazin-1-yl]methyl]benzamide
CID 112827487
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]butan-1-one
CID 120820212
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]benzohydrazide
CID 51246951
2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
CID 4713492
2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 60546149
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 55413484
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
(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-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120666638

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one (CID 25382902) is (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one is CC[C@H](C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is WDPQOGDRYGFZFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c1-2-17(28-24-20(23-25-28)15-7-9-16(22)10-8-15)21(30)27-13-11-26(12-14-27)18-5-3-4-6-19(18)29(31)32/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one?
(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 455.91 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 25382902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).