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

C16H18ClN5 — CID 57372488

IUPAC2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole
SMILESCC(C=Cc1nnn(-c2ccc(Cl)cc2)n1)=CN1CCCC1
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
InChIKeyLNYLPAHZUSHMEU-UHFFFAOYSA-N
MW315.81 g/mol
LogP3.33
Rot. Bonds4

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

2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole (PubChem CID 57372488) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole
PubChem CID57372488
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole
SMILESCC(C=Cc1nnn(-c2ccc(Cl)cc2)n1)=CN1CCCC1
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
InChIKeyLNYLPAHZUSHMEU-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole?
The IUPAC name of 2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole (CID 57372488) is 2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole is CC(C=Cc1nnn(-c2ccc(Cl)cc2)n1)=CN1CCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole?
The InChIKey is LNYLPAHZUSHMEU-UHFFFAOYSA-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.
What are the key properties of 2-(4-chlorophenyl)-5-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole?
2-(4-chlorophenyl)-5-(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-(3-methyl-4-pyrrolidin-1-ylbuta-1,3-dienyl)tetrazole is sourced from PubChem (CID 57372488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).