1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine

C5H12N4O5S — CID 18387090

IUPAC1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine
SMILESCC(O)OS(=O)(=O)O.Nc1cn[nH]c1N
InChIInChI=1S/C3H6N4.C2H6O5S/c4-2-1-6-7-3(2)5;1-2(3)7-8(4,5)6/h1H,4H2,(H3,5,6,7);2-3H,1H3,(H,4,5,6)
InChIKeyRVJIDVDFQPUIJR-UHFFFAOYSA-N
MW240.24 g/mol
LogP-1.28
Rot. Bonds2

About 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine

1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine (PubChem CID 18387090) has the molecular formula C5H12N4O5S and a molecular weight of 240.24 g/mol. Its IUPAC name is 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine
PubChem CID18387090
Molecular FormulaC5H12N4O5S
Molecular Weight240.24 g/mol
Exact Mass240.05
IUPAC Name1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine
SMILESCC(O)OS(=O)(=O)O.Nc1cn[nH]c1N
InChIInChI=1S/C3H6N4.C2H6O5S/c4-2-1-6-7-3(2)5;1-2(3)7-8(4,5)6/h1H,4H2,(H3,5,6,7);2-3H,1H3,(H,4,5,6)
InChIKeyRVJIDVDFQPUIJR-UHFFFAOYSA-N
XLogP-1.28
TPSA164.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylbutylsulfonyl)-1H-pyrazol-5-amine
CID 107766279
5-amino-N-propan-2-yl-1H-pyrazole-4-sulfonamide
CID 60814185
5-amino-N-(3-methylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 60810253
4-amino-N-methyl-N-propan-2-yl-1H-pyrazole-5-carboxamide
CID 63106676
(4-amino-1H-pyrazol-5-yl)-methylsulfonylmethanone
CID 117218916
4-N,4-N-di(propan-2-yl)-1H-pyrazole-4,5-diamine
CID 140543332
5-amino-N-(3-methylpentan-2-yl)-1H-pyrazole-4-sulfonamide
CID 61463527
5-amino-N-methyl-N-(2-methylbutyl)-1H-pyrazole-4-sulfonamide
CID 60808130
1H-indazol-4-amine;2-methylpropanoic acid
CID 159051220
(5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone
CID 117213601
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
4-amino-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 63107047

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine?
The IUPAC name of 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine (CID 18387090) is 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine.
What is the SMILES notation for 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine?
The canonical SMILES for 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine is CC(O)OS(=O)(=O)O.Nc1cn[nH]c1N.
What is the InChIKey of 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine?
The InChIKey is RVJIDVDFQPUIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4.C2H6O5S/c4-2-1-6-7-3(2)5;1-2(3)7-8(4,5)6/h1H,4H2,(H3,5,6,7);2-3H,1H3,(H,4,5,6).
What are the key properties of 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine?
1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine has a molecular weight of 240.24 g/mol, XLogP of -1.28, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl hydrogen sulfate;1H-pyrazole-4,5-diamine is sourced from PubChem (CID 18387090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).