1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole

C13H13N5 — CID 795681

IUPAC1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole
SMILESCc1ccc(C)n1-c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C13H13N5/c1-10-3-4-11(2)18(10)13-7-5-12(6-8-13)17-9-14-15-16-17/h3-9H,1-2H3
InChIKeyLRZCKAACYZWRGA-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.07
Rot. Bonds2

About 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole

1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole (PubChem CID 795681) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole
PubChem CID795681
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole
SMILESCc1ccc(C)n1-c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C13H13N5/c1-10-3-4-11(2)18(10)13-7-5-12(6-8-13)17-9-14-15-16-17/h3-9H,1-2H3
InChIKeyLRZCKAACYZWRGA-UHFFFAOYSA-N
XLogP2.07
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole?
The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole (CID 795681) is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole?
The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole is Cc1ccc(C)n1-c1ccc(-n2cnnn2)cc1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole?
The InChIKey is LRZCKAACYZWRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-10-3-4-11(2)18(10)13-7-5-12(6-8-13)17-9-14-15-16-17/h3-9H,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole?
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole has a molecular weight of 239.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole is sourced from PubChem (CID 795681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).