4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid

C9H8IN3O2 — CID 114605986

IUPAC4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid
SMILESCn1ccc(-n2cc(I)cc2C(=O)O)n1
InChIInChI=1S/C9H8IN3O2/c1-12-3-2-8(11-12)13-5-6(10)4-7(13)9(14)15/h2-5H,1H3,(H,14,15)
InChIKeyKXNNFSZKPSTQQE-UHFFFAOYSA-N
MW317.09 g/mol
LogP1.51
Rot. Bonds2

About 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid

4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid (PubChem CID 114605986) has the molecular formula C9H8IN3O2 and a molecular weight of 317.09 g/mol. Its IUPAC name is 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid
PubChem CID114605986
Molecular FormulaC9H8IN3O2
Molecular Weight317.09 g/mol
Exact Mass316.97
IUPAC Name4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid
SMILESCn1ccc(-n2cc(I)cc2C(=O)O)n1
InChIInChI=1S/C9H8IN3O2/c1-12-3-2-8(11-12)13-5-6(10)4-7(13)9(14)15/h2-5H,1H3,(H,14,15)
InChIKeyKXNNFSZKPSTQQE-UHFFFAOYSA-N
XLogP1.51
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 51.51
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-methylpyrazol-3-yl)pyrrole-2-carboxylic acid
CID 79778630
1-(3,5-dimethoxyphenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603752
4-iodo-1-(4-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605401
4-iodo-1-(2-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 114605909
1-(2-chloro-4-fluorophenyl)-4-iodopyrrole-2-carboxylic acid
CID 114603399
1-(2-tert-butylphenyl)-4-iodopyrrole-2-carboxylic acid
CID 114605600
4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
CID 114604478
1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
CID 114605102
(2-iodophenyl)-(1-methylpyrazol-3-yl)methanone
CID 103133832
2-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485630
1-(2-fluoroethyl)-4-iodopyrrole-2-carboxylic acid
CID 130504623
4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
CID 114606827

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid (CID 114605986) is 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid is Cn1ccc(-n2cc(I)cc2C(=O)O)n1.
What is the InChIKey of 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid?
The InChIKey is KXNNFSZKPSTQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3O2/c1-12-3-2-8(11-12)13-5-6(10)4-7(13)9(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid?
4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid has a molecular weight of 317.09 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(1-methylpyrazol-3-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).