2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol

C9H10N4O3S — CID 75483211

IUPAC2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1ccsc1Nc1cnn(CCO)c1
InChIInChI=1S/C9H10N4O3S/c14-3-2-12-6-7(5-10-12)11-9-8(13(15)16)1-4-17-9/h1,4-6,11,14H,2-3H2
InChIKeyOIRAXMKFUMFXJF-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.59
Rot. Bonds5

About 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol

2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol (PubChem CID 75483211) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol
PubChem CID75483211
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1ccsc1Nc1cnn(CCO)c1
InChIInChI=1S/C9H10N4O3S/c14-3-2-12-6-7(5-10-12)11-9-8(13(15)16)1-4-17-9/h1,4-6,11,14H,2-3H2
InChIKeyOIRAXMKFUMFXJF-UHFFFAOYSA-N
XLogP1.59
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol (CID 75483211) is 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol is O=[N+]([O-])c1ccsc1Nc1cnn(CCO)c1.
What is the InChIKey of 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol?
The InChIKey is OIRAXMKFUMFXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c14-3-2-12-6-7(5-10-12)11-9-8(13(15)16)1-4-17-9/h1,4-6,11,14H,2-3H2.
What are the key properties of 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol?
2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol has a molecular weight of 254.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitrothiophen-2-yl)amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 75483211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).