4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile

C18H18BrN5O — CID 15949463

IUPAC4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile
SMILESCCCn1cc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cc1C#N
InChIInChI=1S/C18H18BrN5O/c1-3-7-24-11-13(9-15(24)10-20)18(12-5-4-6-14(19)8-12)16(25)23(2)17(21)22-18/h4-6,8-9,11H,3,7H2,1-2H3,(H2,21,22)
InChIKeyPSPVKSQMELZRHG-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.56
Rot. Bonds4

About 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile

4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile (PubChem CID 15949463) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile
PubChem CID15949463
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile
SMILESCCCn1cc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cc1C#N
InChIInChI=1S/C18H18BrN5O/c1-3-7-24-11-13(9-15(24)10-20)18(12-5-4-6-14(19)8-12)16(25)23(2)17(21)22-18/h4-6,8-9,11H,3,7H2,1-2H3,(H2,21,22)
InChIKeyPSPVKSQMELZRHG-UHFFFAOYSA-N
XLogP2.56
TPSA87.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile?
The IUPAC name of 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile (CID 15949463) is 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile is CCCn1cc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cc1C#N.
What is the InChIKey of 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile?
The InChIKey is PSPVKSQMELZRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-3-7-24-11-13(9-15(24)10-20)18(12-5-4-6-14(19)8-12)16(25)23(2)17(21)22-18/h4-6,8-9,11H,3,7H2,1-2H3,(H2,21,22).
What are the key properties of 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile?
4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile has a molecular weight of 400.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-propylpyrrole-2-carbonitrile is sourced from PubChem (CID 15949463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).