1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one

C18H22FN7O3 — CID 86567392

IUPAC1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one
SMILESO=C(CN1CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1)N1CCCC1
InChIInChI=1S/C18H22FN7O3/c19-14-4-3-5-15(12-14)25-18(29)26(21-20-25)17(28)24-10-8-22(9-11-24)13-16(27)23-6-1-2-7-23/h3-5,12H,1-2,6-11,13H2
InChIKeyDEVPCRAVYJCOEI-UHFFFAOYSA-N
MW403.42 g/mol
LogP-0.22
Rot. Bonds3

About 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one

1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one (PubChem CID 86567392) has the molecular formula C18H22FN7O3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one
PubChem CID86567392
Molecular FormulaC18H22FN7O3
Molecular Weight403.42 g/mol
Exact Mass403.18
IUPAC Name1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one
SMILESO=C(CN1CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1)N1CCCC1
InChIInChI=1S/C18H22FN7O3/c19-14-4-3-5-15(12-14)25-18(29)26(21-20-25)17(28)24-10-8-22(9-11-24)13-16(27)23-6-1-2-7-23/h3-5,12H,1-2,6-11,13H2
InChIKeyDEVPCRAVYJCOEI-UHFFFAOYSA-N
XLogP-0.22
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one?
The IUPAC name of 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one (CID 86567392) is 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one?
The canonical SMILES for 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one is O=C(CN1CCN(C(=O)n2nnn(-c3cccc(F)c3)c2=O)CC1)N1CCCC1.
What is the InChIKey of 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one?
The InChIKey is DEVPCRAVYJCOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O3/c19-14-4-3-5-15(12-14)25-18(29)26(21-20-25)17(28)24-10-8-22(9-11-24)13-16(27)23-6-1-2-7-23/h3-5,12H,1-2,6-11,13H2.
What are the key properties of 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one?
1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one has a molecular weight of 403.42 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one is sourced from PubChem (CID 86567392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).