4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline

C13H12N4 — CID 116877775

IUPAC4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline
SMILESNc1ccc(-c2ncc(-c3cc[nH]c3)[nH]2)cc1
InChIInChI=1S/C13H12N4/c14-11-3-1-9(2-4-11)13-16-8-12(17-13)10-5-6-15-7-10/h1-8,15H,14H2,(H,16,17)
InChIKeyLHERQZVCNKUDKF-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.65
Rot. Bonds2

About 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline

4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline (PubChem CID 116877775) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline
PubChem CID116877775
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline
SMILESNc1ccc(-c2ncc(-c3cc[nH]c3)[nH]2)cc1
InChIInChI=1S/C13H12N4/c14-11-3-1-9(2-4-11)13-16-8-12(17-13)10-5-6-15-7-10/h1-8,15H,14H2,(H,16,17)
InChIKeyLHERQZVCNKUDKF-UHFFFAOYSA-N
XLogP2.65
TPSA70.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-fluorophenyl)-1H-imidazol-2-yl]aniline
CID 103386907
2-chloro-5-(1H-pyrrol-3-yl)-1H-imidazole
CID 116884407
4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline
CID 68628481
2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole
CID 116878077
2,5-diphenyl-1H-imidazole;1H-pyrrole
CID 174802105
4-[5-(5-bromo-2-fluorophenyl)-1H-imidazol-2-yl]aniline
CID 116877777
4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline
CID 116877778
5-(4-phenoxyphenyl)-2-[4-[5-(4-phenoxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazole
CID 102431861
3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]aniline
CID 103386906
2-benzyl-5-(1H-pyrrol-3-yl)-1H-imidazole
CID 142780374
methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate
CID 116880364
5-(4-bromophenyl)-2-phenyl-1H-imidazole
CID 12858161

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline?
The IUPAC name of 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline (CID 116877775) is 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline?
The canonical SMILES for 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline is Nc1ccc(-c2ncc(-c3cc[nH]c3)[nH]2)cc1.
What is the InChIKey of 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline?
The InChIKey is LHERQZVCNKUDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-11-3-1-9(2-4-11)13-16-8-12(17-13)10-5-6-15-7-10/h1-8,15H,14H2,(H,16,17).
What are the key properties of 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline?
4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline has a molecular weight of 224.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline is sourced from PubChem (CID 116877775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).