[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C20H20FN7O3 — CID 30937139

IUPAC[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H20FN7O3/c1-14-17(3-2-4-18(14)28(30)31)20(29)26-11-9-25(10-12-26)13-19-22-23-24-27(19)16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3
InChIKeyVMRJCACOBRGJMF-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.98
Rot. Bonds5

About [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 30937139) has the molecular formula C20H20FN7O3 and a molecular weight of 425.42 g/mol. Its IUPAC name is [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID30937139
Molecular FormulaC20H20FN7O3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H20FN7O3/c1-14-17(3-2-4-18(14)28(30)31)20(29)26-11-9-25(10-12-26)13-19-22-23-24-27(19)16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3
InChIKeyVMRJCACOBRGJMF-UHFFFAOYSA-N
XLogP1.98
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.98
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

[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 30938424
(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937070
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 30936606
(2-chloro-6-fluorophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937119
ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937013
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30938426
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 71961406
(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937567

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 30937139) is [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is Cc1c(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is VMRJCACOBRGJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O3/c1-14-17(3-2-4-18(14)28(30)31)20(29)26-11-9-25(10-12-26)13-19-22-23-24-27(19)16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3.
What are the key properties of [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 425.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 30937139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).