1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid

C11H12IN3O2 — CID 106038920

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid
SMILESCc1c(Cn2cc(I)cc2C(=O)O)cnn1C
InChIInChI=1S/C11H12IN3O2/c1-7-8(4-13-14(7)2)5-15-6-9(12)3-10(15)11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyVAHMARXJHRPZGP-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.88
Rot. Bonds3

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid

1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid (PubChem CID 106038920) has the molecular formula C11H12IN3O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid
PubChem CID106038920
Molecular FormulaC11H12IN3O2
Molecular Weight345.14 g/mol
Exact Mass345.00
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid
SMILESCc1c(Cn2cc(I)cc2C(=O)O)cnn1C
InChIInChI=1S/C11H12IN3O2/c1-7-8(4-13-14(7)2)5-15-6-9(12)3-10(15)11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyVAHMARXJHRPZGP-UHFFFAOYSA-N
XLogP1.88
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.88
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

4-iodo-1-[(5-methylpyrazin-2-yl)methyl]pyrrole-2-carboxylic acid
CID 114605170
1-(2-fluoroethyl)-4-iodopyrrole-2-carboxylic acid
CID 130504623
1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
CID 114605102
4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid
CID 107817732
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
2-[carboxymethyl-[(1,5-dimethylpyrazol-4-yl)methyl]amino]acetic acid
CID 79596439
4-iodo-1-[2-(triazol-1-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606553
4-iodo-1-[(2-methylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114606643
2-[2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19482808
2-[3-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492095
1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid
CID 114604177

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid (CID 106038920) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid is Cc1c(Cn2cc(I)cc2C(=O)O)cnn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid?
The InChIKey is VAHMARXJHRPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O2/c1-7-8(4-13-14(7)2)5-15-6-9(12)3-10(15)11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid has a molecular weight of 345.14 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-iodopyrrole-2-carboxylic acid is sourced from PubChem (CID 106038920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).