1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine

C19H20FN7O2 — CID 3193452

IUPAC1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H20FN7O2/c20-16-3-1-15(2-4-16)13-26-19(21-22-23-26)14-24-9-11-25(12-10-24)17-5-7-18(8-6-17)27(28)29/h1-8H,9-14H2
InChIKeyARVWPWQINKXZEG-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.09
Rot. Bonds6

About 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine

1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 3193452) has the molecular formula C19H20FN7O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine
PubChem CID3193452
Molecular FormulaC19H20FN7O2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H20FN7O2/c20-16-3-1-15(2-4-16)13-26-19(21-22-23-26)14-24-9-11-25(12-10-24)17-5-7-18(8-6-17)27(28)29/h1-8H,9-14H2
InChIKeyARVWPWQINKXZEG-UHFFFAOYSA-N
XLogP2.09
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(4-Nitrophenyl)tetrazol-5-yl]methyl]piperidine
CID 3165819
1-[2-(4-Nitrophenyl)ethyl]-4-[2-[4-(tetrazol-1-yl)phenyl]ethyl]piperazine
CID 73357170
1-[3-(5-Benzhydryltetrazol-1-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 155530123
1-[3-(5-Benzhydryltetrazol-1-yl)propyl]-4-(4-fluorophenyl)piperazine
CID 155569643
1-[(1-Butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 53300971
4-[7-[(3-fluorophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline
CID 118169448
4-[7-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline
CID 118169545
{4-[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-(4-methyl-piperidin-1-yl)-methyl]-phenyl}-dimethyl-amine
CID 647235
[(1-Cyclopentyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-methyl-phenyl-amine
CID 649259
1-[1-(1-Benzyltetrazol-5-yl)propyl]-4-phenylpiperazine
CID 3207268
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-phenyl-methyl]-4-phenyl-piperazine
CID 3208717
1-[(2-Fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-phenylpiperazine
CID 43812315

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine (CID 3193452) is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is ARVWPWQINKXZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O2/c20-16-3-1-15(2-4-16)13-26-19(21-22-23-26)14-24-9-11-25(12-10-24)17-5-7-18(8-6-17)27(28)29/h1-8H,9-14H2.
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine?
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 397.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 3193452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).