1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol

C12H16N4O3S — CID 61474064

IUPAC1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCCc2ccsc2)c1
InChIInChI=1S/C12H16N4O3S/c17-12(6-13-3-1-10-2-4-20-9-10)8-15-7-11(5-14-15)16(18)19/h2,4-5,7,9,12-13,17H,1,3,6,8H2
InChIKeyPPUBYSAGCBBUIB-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.05
Rot. Bonds8

About 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol (PubChem CID 61474064) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol
PubChem CID61474064
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCCc2ccsc2)c1
InChIInChI=1S/C12H16N4O3S/c17-12(6-13-3-1-10-2-4-20-9-10)8-15-7-11(5-14-15)16(18)19/h2,4-5,7,9,12-13,17H,1,3,6,8H2
InChIKeyPPUBYSAGCBBUIB-UHFFFAOYSA-N
XLogP1.05
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol (CID 61474064) is 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNCCc2ccsc2)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol?
The InChIKey is PPUBYSAGCBBUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-12(6-13-3-1-10-2-4-20-9-10)8-15-7-11(5-14-15)16(18)19/h2,4-5,7,9,12-13,17H,1,3,6,8H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol has a molecular weight of 296.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol is sourced from PubChem (CID 61474064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).