1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid

C11H13F3N4O3 — CID 56705408

IUPAC1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)c2cc(C(F)(F)F)[nH]n2)CC1C(=O)O
InChIInChI=1S/C11H13F3N4O3/c1-17-2-3-18(5-7(17)10(20)21)9(19)6-4-8(16-15-6)11(12,13)14/h4,7H,2-3,5H2,1H3,(H,15,16)(H,20,21)
InChIKeyZUCACOVUQZDURE-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.27
Rot. Bonds2

About 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid

1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid (PubChem CID 56705408) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid
PubChem CID56705408
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)c2cc(C(F)(F)F)[nH]n2)CC1C(=O)O
InChIInChI=1S/C11H13F3N4O3/c1-17-2-3-18(5-7(17)10(20)21)9(19)6-4-8(16-15-6)11(12,13)14/h4,7H,2-3,5H2,1H3,(H,15,16)(H,20,21)
InChIKeyZUCACOVUQZDURE-UHFFFAOYSA-N
XLogP0.27
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-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-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid (CID 56705408) is 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid is CN1CCN(C(=O)c2cc(C(F)(F)F)[nH]n2)CC1C(=O)O.
What is the InChIKey of 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid?
The InChIKey is ZUCACOVUQZDURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-17-2-3-18(5-7(17)10(20)21)9(19)6-4-8(16-15-6)11(12,13)14/h4,7H,2-3,5H2,1H3,(H,15,16)(H,20,21).
What are the key properties of 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid?
1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56705408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).