1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one

C20H20ClN7O3 — CID 55413484

IUPAC1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESO=C(C(Cc1ccccc1)n1cnnn1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20ClN7O3/c21-16-6-7-17(18(13-16)28(30)31)25-8-10-26(11-9-25)20(29)19(27-14-22-23-24-27)12-15-4-2-1-3-5-15/h1-7,13-14,19H,8-12H2
InChIKeyIHKNKZGUEQCROG-UHFFFAOYSA-N
MW441.88 g/mol
LogP2.37
Rot. Bonds6

About 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one (PubChem CID 55413484) has the molecular formula C20H20ClN7O3 and a molecular weight of 441.88 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
PubChem CID55413484
Molecular FormulaC20H20ClN7O3
Molecular Weight441.88 g/mol
Exact Mass441.13
IUPAC Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
SMILESO=C(C(Cc1ccccc1)n1cnnn1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20ClN7O3/c21-16-6-7-17(18(13-16)28(30)31)25-8-10-26(11-9-25)20(29)19(27-14-22-23-24-27)12-15-4-2-1-3-5-15/h1-7,13-14,19H,8-12H2
InChIKeyIHKNKZGUEQCROG-UHFFFAOYSA-N
XLogP2.37
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.37
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

(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 95395707
(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 32831551
(2S)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 51054904
1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 46448815
(2R)-3-phenyl-1-(4-propylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 94551515
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 131891349
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
(2R)-3-phenyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 38298963
(2R)-1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 124838639
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808374
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
CID 4681252
(2R)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 25382902

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one (CID 55413484) is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one is O=C(C(Cc1ccccc1)n1cnnn1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is IHKNKZGUEQCROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O3/c21-16-6-7-17(18(13-16)28(30)31)25-8-10-26(11-9-25)20(29)19(27-14-22-23-24-27)12-15-4-2-1-3-5-15/h1-7,13-14,19H,8-12H2.
What are the key properties of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one?
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 441.88 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 55413484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).