2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid

C11H19N5O4S — CID 102826319

IUPAC2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid
SMILESC[C@H]1CN(c2nn(CC(=O)O)c(N)c2S(C)(=O)=O)CCN1
InChIInChI=1S/C11H19N5O4S/c1-7-5-15(4-3-13-7)11-9(21(2,19)20)10(12)16(14-11)6-8(17)18/h7,13H,3-6,12H2,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyNEYAZBFIJVTCOB-ZETCQYMHSA-N
MW317.37 g/mol
LogP-1.25
Rot. Bonds4

About 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid

2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid (PubChem CID 102826319) has the molecular formula C11H19N5O4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid
PubChem CID102826319
Molecular FormulaC11H19N5O4S
Molecular Weight317.37 g/mol
Exact Mass317.12
IUPAC Name2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid
SMILESC[C@H]1CN(c2nn(CC(=O)O)c(N)c2S(C)(=O)=O)CCN1
InChIInChI=1S/C11H19N5O4S/c1-7-5-15(4-3-13-7)11-9(21(2,19)20)10(12)16(14-11)6-8(17)18/h7,13H,3-6,12H2,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyNEYAZBFIJVTCOB-ZETCQYMHSA-N
XLogP-1.25
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic 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 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid (CID 102826319) is 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid is C[C@H]1CN(c2nn(CC(=O)O)c(N)c2S(C)(=O)=O)CCN1.
What is the InChIKey of 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid?
The InChIKey is NEYAZBFIJVTCOB-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19N5O4S/c1-7-5-15(4-3-13-7)11-9(21(2,19)20)10(12)16(14-11)6-8(17)18/h7,13H,3-6,12H2,1-2H3,(H,17,18)/t7-/m0/s1.
What are the key properties of 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid?
2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid has a molecular weight of 317.37 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 102826319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).