2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid

C13H20N4O6S — CID 67830998

IUPAC2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid
SMILESCOc1ccc(Cc2[nH]nc(NCCO)c2N)cc1.O=S(=O)(O)O
InChIInChI=1S/C13H18N4O2.H2O4S/c1-19-10-4-2-9(3-5-10)8-11-12(14)13(17-16-11)15-6-7-18;1-5(2,3)4/h2-5,18H,6-8,14H2,1H3,(H2,15,16,17);(H2,1,2,3,4)
InChIKeyOFNKBEKWLNUBCW-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.34
Rot. Bonds6

About 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid

2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid (PubChem CID 67830998) has the molecular formula C13H20N4O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid.

Molecular Properties

Compound Name2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid
PubChem CID67830998
Molecular FormulaC13H20N4O6S
Molecular Weight360.39 g/mol
Exact Mass360.11
IUPAC Name2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid
SMILESCOc1ccc(Cc2[nH]nc(NCCO)c2N)cc1.O=S(=O)(O)O
InChIInChI=1S/C13H18N4O2.H2O4S/c1-19-10-4-2-9(3-5-10)8-11-12(14)13(17-16-11)15-6-7-18;1-5(2,3)4/h2-5,18H,6-8,14H2,1H3,(H2,15,16,17);(H2,1,2,3,4)
InChIKeyOFNKBEKWLNUBCW-UHFFFAOYSA-N
XLogP0.34
TPSA170.79 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid?
The IUPAC name of 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid (CID 67830998) is 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid.
What is the SMILES notation for 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid?
The canonical SMILES for 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid is COc1ccc(Cc2[nH]nc(NCCO)c2N)cc1.O=S(=O)(O)O.
What is the InChIKey of 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid?
The InChIKey is OFNKBEKWLNUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2.H2O4S/c1-19-10-4-2-9(3-5-10)8-11-12(14)13(17-16-11)15-6-7-18;1-5(2,3)4/h2-5,18H,6-8,14H2,1H3,(H2,15,16,17);(H2,1,2,3,4).
What are the key properties of 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid?
2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid has a molecular weight of 360.39 g/mol, XLogP of 0.34, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]amino]ethanol;sulfuric acid is sourced from PubChem (CID 67830998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).