2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole

C16H18ClN5 — CID 11834038

IUPAC2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole
SMILESCC(/C=C/c1nnn(-c2ccc(Cl)cc2)n1)=C\N1CCCC1
InChIInChI=1S/C16H18ClN5/c1-13(12-21-10-2-3-11-21)4-9-16-18-20-22(19-16)15-7-5-14(17)6-8-15/h4-9,12H,2-3,10-11H2,1H3/b9-4+,13-12+
InChIKeyLNYLPAHZUSHMEU-IUZWSJCJSA-N
MW315.81 g/mol
LogP3.33
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole

2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole (PubChem CID 11834038) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole
PubChem CID11834038
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole
SMILESCC(/C=C/c1nnn(-c2ccc(Cl)cc2)n1)=C\N1CCCC1
InChIInChI=1S/C16H18ClN5/c1-13(12-21-10-2-3-11-21)4-9-16-18-20-22(19-16)15-7-5-14(17)6-8-15/h4-9,12H,2-3,10-11H2,1H3/b9-4+,13-12+
InChIKeyLNYLPAHZUSHMEU-IUZWSJCJSA-N
XLogP3.33
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole (CID 11834038) is 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole is CC(/C=C/c1nnn(-c2ccc(Cl)cc2)n1)=C\N1CCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole?
The InChIKey is LNYLPAHZUSHMEU-IUZWSJCJSA-N. The full InChI is InChI=1S/C16H18ClN5/c1-13(12-21-10-2-3-11-21)4-9-16-18-20-22(19-16)15-7-5-14(17)6-8-15/h4-9,12H,2-3,10-11H2,1H3/b9-4+,13-12+.
What are the key properties of 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole?
2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole has a molecular weight of 315.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(1E,3E)-3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl]tetrazole is sourced from PubChem (CID 11834038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).