4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid

C13H14F3N5O4 — CID 166237591

IUPAC4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCNc1cncc(-n2cccn2)n1
InChIInChI=1S/C11H13N5O2.C2HF3O2/c17-11(18)3-1-4-13-9-7-12-8-10(15-9)16-6-2-5-14-16;3-2(4,5)1(6)7/h2,5-8H,1,3-4H2,(H,13,15)(H,17,18);(H,6,7)
InChIKeyKHNGVWQHQRXYMM-UHFFFAOYSA-N
MW361.28 g/mol
LogP1.57
Rot. Bonds6

About 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid

4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166237591) has the molecular formula C13H14F3N5O4 and a molecular weight of 361.28 g/mol. Its IUPAC name is 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166237591
Molecular FormulaC13H14F3N5O4
Molecular Weight361.28 g/mol
Exact Mass361.10
IUPAC Name4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCNc1cncc(-n2cccn2)n1
InChIInChI=1S/C11H13N5O2.C2HF3O2/c17-11(18)3-1-4-13-9-7-12-8-10(15-9)16-6-2-5-14-16;3-2(4,5)1(6)7/h2,5-8H,1,3-4H2,(H,13,15)(H,17,18);(H,6,7)
InChIKeyKHNGVWQHQRXYMM-UHFFFAOYSA-N
XLogP1.57
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic 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-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 166237591) is 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCCNc1cncc(-n2cccn2)n1.
What is the InChIKey of 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KHNGVWQHQRXYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2.C2HF3O2/c17-11(18)3-1-4-13-9-7-12-8-10(15-9)16-6-2-5-14-16;3-2(4,5)1(6)7/h2,5-8H,1,3-4H2,(H,13,15)(H,17,18);(H,6,7).
What are the key properties of 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid?
4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 361.28 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-pyrazol-1-ylpyrazin-2-yl)amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166237591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).