2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid

C8H14N4O5S — CID 58914019

IUPAC2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid
SMILESNc1cnn(CCCS(=O)(=O)O)c1NCC(=O)O
InChIInChI=1S/C8H14N4O5S/c9-6-4-11-12(2-1-3-18(15,16)17)8(6)10-5-7(13)14/h4,10H,1-3,5,9H2,(H,13,14)(H,15,16,17)
InChIKeyQNNILMMWHLPIRC-UHFFFAOYSA-N
MW278.29 g/mol
LogP-0.76
Rot. Bonds7

About 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid

2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid (PubChem CID 58914019) has the molecular formula C8H14N4O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid
PubChem CID58914019
Molecular FormulaC8H14N4O5S
Molecular Weight278.29 g/mol
Exact Mass278.07
IUPAC Name2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid
SMILESNc1cnn(CCCS(=O)(=O)O)c1NCC(=O)O
InChIInChI=1S/C8H14N4O5S/c9-6-4-11-12(2-1-3-18(15,16)17)8(6)10-5-7(13)14/h4,10H,1-3,5,9H2,(H,13,14)(H,15,16,17)
InChIKeyQNNILMMWHLPIRC-UHFFFAOYSA-N
XLogP-0.76
TPSA147.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-1-(3-methoxypropyl)pyrazol-5-yl]amino]acetic acid
CID 58913976
2-[4-amino-5-(methylamino)pyrazol-1-yl]acetic acid
CID 58913994
2-[[4-amino-1-(2-hydroxyethyl)pyrazol-5-yl]amino]ethanol
CID 22918623
5-N-(2-aminoethyl)-1-(3-methoxypropyl)pyrazole-4,5-diamine
CID 58913962
2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid
CID 21040033
4-(4,5-diaminopyrazol-1-yl)butanamide
CID 58913950
1-[2-(dimethylamino)ethyl]-5-N-ethylpyrazole-4,5-diamine
CID 58914028
5-(4-amino-5-methylpyrazol-1-yl)pentanamide
CID 165471809
2-(2,6-diamino-4-methylsulfonylanilino)acetic acid
CID 21238964
2-[[5-carbamoyl-1-(2-fluoroethyl)pyrazol-4-yl]amino]acetic acid
CID 154882085
2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]acetic acid
CID 66019776
3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
CID 90230052

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid (CID 58914019) is 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid is Nc1cnn(CCCS(=O)(=O)O)c1NCC(=O)O.
What is the InChIKey of 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid?
The InChIKey is QNNILMMWHLPIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5S/c9-6-4-11-12(2-1-3-18(15,16)17)8(6)10-5-7(13)14/h4,10H,1-3,5,9H2,(H,13,14)(H,15,16,17).
What are the key properties of 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid?
2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid has a molecular weight of 278.29 g/mol, XLogP of -0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid is sourced from PubChem (CID 58914019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).