1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid

C14H14BrIN2O2 — CID 62874801

IUPAC1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid
SMILESCC(C)(C)c1c(I)c(C(=O)O)nn1-c1ccc(Br)cc1
InChIInChI=1S/C14H14BrIN2O2/c1-14(2,3)12-10(16)11(13(19)20)17-18(12)9-6-4-8(15)5-7-9/h4-7H,1-3H3,(H,19,20)
InChIKeyBSXYCIOJTSNNOL-UHFFFAOYSA-N
MW449.09 g/mol
LogP4.24
Rot. Bonds2

About 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid

1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid (PubChem CID 62874801) has the molecular formula C14H14BrIN2O2 and a molecular weight of 449.09 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid
PubChem CID62874801
Molecular FormulaC14H14BrIN2O2
Molecular Weight449.09 g/mol
Exact Mass447.93
IUPAC Name1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid
SMILESCC(C)(C)c1c(I)c(C(=O)O)nn1-c1ccc(Br)cc1
InChIInChI=1S/C14H14BrIN2O2/c1-14(2,3)12-10(16)11(13(19)20)17-18(12)9-6-4-8(15)5-7-9/h4-7H,1-3H3,(H,19,20)
InChIKeyBSXYCIOJTSNNOL-UHFFFAOYSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.09
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid (CID 62874801) is 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid is CC(C)(C)c1c(I)c(C(=O)O)nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid?
The InChIKey is BSXYCIOJTSNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrIN2O2/c1-14(2,3)12-10(16)11(13(19)20)17-18(12)9-6-4-8(15)5-7-9/h4-7H,1-3H3,(H,19,20).
What are the key properties of 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid?
1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid has a molecular weight of 449.09 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-tert-butyl-4-iodopyrazole-3-carboxylic acid is sourced from PubChem (CID 62874801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).