4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid

C11H10IN3O2 — CID 114605170

IUPAC4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cnc(Cn2cc(I)cc2C(=O)O)cn1
InChIInChI=1S/C11H10IN3O2/c1-7-3-14-9(4-13-7)6-15-5-8(12)2-10(15)11(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyBQHHKZKKBZAHPP-UHFFFAOYSA-N
MW343.12 g/mol
LogP1.94
Rot. Bonds3

About 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid

4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114605170) has the molecular formula C11H10IN3O2 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID114605170
Molecular FormulaC11H10IN3O2
Molecular Weight343.12 g/mol
Exact Mass342.98
IUPAC Name4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid
SMILESCc1cnc(Cn2cc(I)cc2C(=O)O)cn1
InChIInChI=1S/C11H10IN3O2/c1-7-3-14-9(4-13-7)6-15-5-8(12)2-10(15)11(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyBQHHKZKKBZAHPP-UHFFFAOYSA-N
XLogP1.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid
CID 106038920
4-iodo-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 114604834
4-iodo-1-[(2-methylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114606643
3-methyl-1-[(5-methylpyrazin-2-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 140746487
1-(2-fluoroethyl)-4-iodopyrrole-2-carboxylic acid
CID 130504623
7-methyl-1-[(5-methylpyrazin-2-yl)methyl]indole-6-carboxylic acid
CID 151474983
4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid
CID 114606745
4-iodo-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114605948
4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
CID 114606827
4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604123
ethyl 1-[(5-methylpyrazin-2-yl)methyl]imidazole-4-carboxylate
CID 114203722
2-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylpyrazine
CID 100610919

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid (CID 114605170) is 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid is Cc1cnc(Cn2cc(I)cc2C(=O)O)cn1.
What is the InChIKey of 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is BQHHKZKKBZAHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2/c1-7-3-14-9(4-13-7)6-15-5-8(12)2-10(15)11(16)17/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid?
4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 343.12 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).