4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid

C15H16BrFN4O2 — CID 90240796

IUPAC4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid
SMILESCn1nc(-c2ccc(F)cc2)c(Br)c1N1CCN(C(=O)O)CC1
InChIInChI=1S/C15H16BrFN4O2/c1-19-14(20-6-8-21(9-7-20)15(22)23)12(16)13(18-19)10-2-4-11(17)5-3-10/h2-5H,6-9H2,1H3,(H,22,23)
InChIKeyVAZFQHHQAHGSHR-UHFFFAOYSA-N
MW383.22 g/mol
LogP2.79
Rot. Bonds2

About 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid

4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid (PubChem CID 90240796) has the molecular formula C15H16BrFN4O2 and a molecular weight of 383.22 g/mol. Its IUPAC name is 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid
PubChem CID90240796
Molecular FormulaC15H16BrFN4O2
Molecular Weight383.22 g/mol
Exact Mass382.04
IUPAC Name4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid
SMILESCn1nc(-c2ccc(F)cc2)c(Br)c1N1CCN(C(=O)O)CC1
InChIInChI=1S/C15H16BrFN4O2/c1-19-14(20-6-8-21(9-7-20)15(22)23)12(16)13(18-19)10-2-4-11(17)5-3-10/h2-5H,6-9H2,1H3,(H,22,23)
InChIKeyVAZFQHHQAHGSHR-UHFFFAOYSA-N
XLogP2.79
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-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 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid (CID 90240796) is 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid is Cn1nc(-c2ccc(F)cc2)c(Br)c1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid?
The InChIKey is VAZFQHHQAHGSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN4O2/c1-19-14(20-6-8-21(9-7-20)15(22)23)12(16)13(18-19)10-2-4-11(17)5-3-10/h2-5H,6-9H2,1H3,(H,22,23).
What are the key properties of 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid?
4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid has a molecular weight of 383.22 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 90240796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).