3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid

C11H9IN2O2 — CID 105405683

IUPAC3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cc(I)cn1
InChIInChI=1S/C11H9IN2O2/c1-7-2-3-8(11(15)16)4-10(7)14-6-9(12)5-13-14/h2-6H,1H3,(H,15,16)
InChIKeyGJWWAKXWPKFXKX-UHFFFAOYSA-N
MW328.11 g/mol
LogP2.48
Rot. Bonds2

About 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid

3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid (PubChem CID 105405683) has the molecular formula C11H9IN2O2 and a molecular weight of 328.11 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid
PubChem CID105405683
Molecular FormulaC11H9IN2O2
Molecular Weight328.11 g/mol
Exact Mass327.97
IUPAC Name3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cc(I)cn1
InChIInChI=1S/C11H9IN2O2/c1-7-2-3-8(11(15)16)4-10(7)14-6-9(12)5-13-14/h2-6H,1H3,(H,15,16)
InChIKeyGJWWAKXWPKFXKX-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid (CID 105405683) is 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1cc(I)cn1.
What is the InChIKey of 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid?
The InChIKey is GJWWAKXWPKFXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O2/c1-7-2-3-8(11(15)16)4-10(7)14-6-9(12)5-13-14/h2-6H,1H3,(H,15,16).
What are the key properties of 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid?
3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid has a molecular weight of 328.11 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 105405683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).