4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid

C12H11IN2O2 — CID 114485641

IUPAC4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Cn1cc(I)cn1
InChIInChI=1S/C12H11IN2O2/c1-8-4-9(12(16)17)2-3-10(8)6-15-7-11(13)5-14-15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyMRZVHGDTDNWSFG-UHFFFAOYSA-N
MW342.14 g/mol
LogP2.54
Rot. Bonds3

About 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid

4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid (PubChem CID 114485641) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
PubChem CID114485641
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Name4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Cn1cc(I)cn1
InChIInChI=1S/C12H11IN2O2/c1-8-4-9(12(16)17)2-3-10(8)6-15-7-11(13)5-14-15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyMRZVHGDTDNWSFG-UHFFFAOYSA-N
XLogP2.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114274380
3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid
CID 105405683
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
CID 102666438
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
1-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 174752138
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid (CID 114485641) is 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Cn1cc(I)cn1.
What is the InChIKey of 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid?
The InChIKey is MRZVHGDTDNWSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-8-4-9(12(16)17)2-3-10(8)6-15-7-11(13)5-14-15/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid?
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid has a molecular weight of 342.14 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).