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

C19H18FN7O3 — CID 30937585

IUPAC[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C19H18FN7O3/c20-15-4-2-5-16(12-15)26-18(21-22-23-26)13-24-7-9-25(10-8-24)19(28)14-3-1-6-17(11-14)27(29)30/h1-6,11-12H,7-10,13H2
InChIKeyNVAFIAYVVWTZSN-UHFFFAOYSA-N
MW411.40 g/mol
LogP1.67
Rot. Bonds5

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

[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 30937585) has the molecular formula C19H18FN7O3 and a molecular weight of 411.40 g/mol. Its IUPAC name is [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID30937585
Molecular FormulaC19H18FN7O3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C19H18FN7O3/c20-15-4-2-5-16(12-15)26-18(21-22-23-26)13-24-7-9-25(10-8-24)19(28)14-3-1-6-17(11-14)27(29)30/h1-6,11-12H,7-10,13H2
InChIKeyNVAFIAYVVWTZSN-UHFFFAOYSA-N
XLogP1.67
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.67
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]-(3-nitrophenyl)methanone
CID 30938426
(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937567
(2,5-dichlorophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937577
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 30937464
(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938148
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
ethyl 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937494
[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30857653
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30938156
2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
CID 30858076
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937667

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 30937585) is [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is NVAFIAYVVWTZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O3/c20-15-4-2-5-16(12-15)26-18(21-22-23-26)13-24-7-9-25(10-8-24)19(28)14-3-1-6-17(11-14)27(29)30/h1-6,11-12H,7-10,13H2.
What are the key properties of [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 411.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 30937585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).