3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C23H28FN5O2 — CID 69138893

IUPAC3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCCCC(CCCCCc1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C23H28FN5O2/c1-2-6-17(8-5-3-4-7-16-9-11-19(24)12-10-16)21-18(13-14-25-21)15-20(30)22(31)23-26-28-29-27-23/h9-14,17,25H,2-8,15H2,1H3,(H,26,27,28,29)
InChIKeyOKVWXKUNCGVCMH-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.35
Rot. Bonds13

About 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138893) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138893
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCCCC(CCCCCc1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C23H28FN5O2/c1-2-6-17(8-5-3-4-7-16-9-11-19(24)12-10-16)21-18(13-14-25-21)15-20(30)22(31)23-26-28-29-27-23/h9-14,17,25H,2-8,15H2,1H3,(H,26,27,28,29)
InChIKeyOKVWXKUNCGVCMH-UHFFFAOYSA-N
XLogP4.35
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138893) is 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is CCCC(CCCCCc1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is OKVWXKUNCGVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-2-6-17(8-5-3-4-7-16-9-11-19(24)12-10-16)21-18(13-14-25-21)15-20(30)22(31)23-26-28-29-27-23/h9-14,17,25H,2-8,15H2,1H3,(H,26,27,28,29).
What are the key properties of 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 425.51 g/mol, XLogP of 4.35, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).