ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate

C15H13N5O4 — CID 135482195

IUPACethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2n[nH]nc2-c2cccc([N+](=O)[O-])c2)c[nH]1
InChIInChI=1S/C15H13N5O4/c1-2-24-15(21)12-7-10(8-16-12)14-13(17-19-18-14)9-4-3-5-11(6-9)20(22)23/h3-8,16H,2H2,1H3,(H,17,18,19)
InChIKeyUIYSPEPAIQNHKV-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.55
Rot. Bonds5

About ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate

ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 135482195) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID135482195
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Nameethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2n[nH]nc2-c2cccc([N+](=O)[O-])c2)c[nH]1
InChIInChI=1S/C15H13N5O4/c1-2-24-15(21)12-7-10(8-16-12)14-13(17-19-18-14)9-4-3-5-11(6-9)20(22)23/h3-8,16H,2H2,1H3,(H,17,18,19)
InChIKeyUIYSPEPAIQNHKV-UHFFFAOYSA-N
XLogP2.55
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
CID 11335734
ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
CID 108805358
ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate (CID 135482195) is ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(-c2n[nH]nc2-c2cccc([N+](=O)[O-])c2)c[nH]1.
What is the InChIKey of ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is UIYSPEPAIQNHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4/c1-2-24-15(21)12-7-10(8-16-12)14-13(17-19-18-14)9-4-3-5-11(6-9)20(22)23/h3-8,16H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate?
ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-nitrophenyl)-2H-triazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135482195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).