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

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Related Compounds

3-[(3R)-3-methylpiperazin-1-yl]-4-methylsulfonyl-1-propylpyrazol-5-amine
CID 102825945
2-(5-amino-4-methylsulfonyl-3-piperidin-1-ylpyrazol-1-yl)acetic acid
CID 102826316
1-tert-butyl-3-[(3S)-3-methylpiperazin-1-yl]-4-methylsulfonylpyrazol-5-amine
CID 102825654
2-[5-amino-3-(4-methylpiperidin-1-yl)-4-methylsulfonylpyrazol-1-yl]ethanol
CID 102825422
2-[5-amino-3-(cyclohexylamino)-4-methylsulfonylpyrazol-1-yl]acetic acid
CID 102826301
1-butyl-4-methylsulfonyl-3-piperidin-1-ylpyrazol-5-amine
CID 102826038
2,4-dimethyl-6-[(3R)-3-methylpiperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 104976116
3-(4-methylpiperidin-1-yl)-4-methylsulfonyl-1-propan-2-ylpyrazol-5-amine
CID 102825870
4-(3-methylpiperazin-1-yl)benzenesulfonic acid
CID 22147067
5-chloro-4-[(3R)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136879306
5-chloro-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 141318308
1-tert-butyl-3-(4-methylpiperazin-1-yl)-4-methylsulfonylpyrazol-5-amine
CID 102825662

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).