2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid

C9H18N6O4S — CID 21040033

IUPAC2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid
SMILESNCCN(CC(N)=O)c1c(N)cnn1CCS(=O)(=O)O
InChIInChI=1S/C9H18N6O4S/c10-1-2-14(6-8(12)16)9-7(11)5-13-15(9)3-4-20(17,18)19/h5H,1-4,6,10-11H2,(H2,12,16)(H,17,18,19)
InChIKeyRMDPANHFVZCGOB-UHFFFAOYSA-N
MW306.35 g/mol
LogP-2.40
Rot. Bonds8

About 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid

2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid (PubChem CID 21040033) has the molecular formula C9H18N6O4S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid
PubChem CID21040033
Molecular FormulaC9H18N6O4S
Molecular Weight306.35 g/mol
Exact Mass306.11
IUPAC Name2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid
SMILESNCCN(CC(N)=O)c1c(N)cnn1CCS(=O)(=O)O
InChIInChI=1S/C9H18N6O4S/c10-1-2-14(6-8(12)16)9-7(11)5-13-15(9)3-4-20(17,18)19/h5H,1-4,6,10-11H2,(H2,12,16)(H,17,18,19)
InChIKeyRMDPANHFVZCGOB-UHFFFAOYSA-N
XLogP-2.40
TPSA170.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-1-(3-sulfopropyl)pyrazol-5-yl]amino]acetic acid
CID 58914019
4-(4,5-diaminopyrazol-1-yl)butanamide
CID 58913950
5-(4-amino-5-methylpyrazol-1-yl)pentanamide
CID 165471809
sulfuric acid;5-N,5-N,1-trimethylpyrazole-4,5-diamine
CID 67825980
2-[4-[2-aminoethyl(methyl)amino]-6-oxopyridazin-1-yl]acetamide
CID 103223387
1-(3-aminopropyl)pyrazole-4,5-diamine
CID 22227390
1-(2-aminoprop-2-enyl)pyrazole-4,5-diamine
CID 21018096
2-[2-(4-aminopyrazol-1-yl)ethyl-ethylamino]acetamide
CID 103101391
5-amino-N-(2-amino-2-oxoethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 113288547
2-[(3-amino-4-pyridinyl)-ethylamino]acetamide
CID 103101114
2-[2-aminoethyl(propan-2-yl)amino]acetamide
CID 61348378
4-amino-1-ethyl-N-methyl-N-(3-methylbutyl)pyrazole-5-carboxamide
CID 65357697

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid (CID 21040033) is 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid is NCCN(CC(N)=O)c1c(N)cnn1CCS(=O)(=O)O.
What is the InChIKey of 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid?
The InChIKey is RMDPANHFVZCGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O4S/c10-1-2-14(6-8(12)16)9-7(11)5-13-15(9)3-4-20(17,18)19/h5H,1-4,6,10-11H2,(H2,12,16)(H,17,18,19).
What are the key properties of 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid?
2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid has a molecular weight of 306.35 g/mol, XLogP of -2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-[2-aminoethyl-(2-amino-2-oxoethyl)amino]pyrazol-1-yl]ethanesulfonic acid is sourced from PubChem (CID 21040033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).