1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C17H17N5O3 — CID 60519236

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3cnc([N+](=O)[O-])n3)c2C)cc1
InChIInChI=1S/C17H17N5O3/c1-11-4-6-14(7-5-11)21-12(2)8-15(13(21)3)16(23)9-20-10-18-17(19-20)22(24)25/h4-8,10H,9H2,1-3H3
InChIKeyAOHSUWPCBRASAZ-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.79
Rot. Bonds5

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 60519236) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID60519236
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)Cn3cnc([N+](=O)[O-])n3)c2C)cc1
InChIInChI=1S/C17H17N5O3/c1-11-4-6-14(7-5-11)21-12(2)8-15(13(21)3)16(23)9-20-10-18-17(19-20)22(24)25/h4-8,10H,9H2,1-3H3
InChIKeyAOHSUWPCBRASAZ-UHFFFAOYSA-N
XLogP2.79
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 60519236) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is Cc1ccc(-n2c(C)cc(C(=O)Cn3cnc([N+](=O)[O-])n3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is AOHSUWPCBRASAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11-4-6-14(7-5-11)21-12(2)8-15(13(21)3)16(23)9-20-10-18-17(19-20)22(24)25/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 339.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 60519236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).