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

C12H16N4O3S — CID 60902017

IUPAC1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCCc2cccs2)c1
InChIInChI=1S/C12H16N4O3S/c17-11(7-13-4-3-12-2-1-5-20-12)9-15-8-10(6-14-15)16(18)19/h1-2,5-6,8,11,13,17H,3-4,7,9H2
InChIKeyMGYLXKBKHCYAPM-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.05
Rot. Bonds8

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

1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol (PubChem CID 60902017) 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-2-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol
PubChem CID60902017
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCCc2cccs2)c1
InChIInChI=1S/C12H16N4O3S/c17-11(7-13-4-3-12-2-1-5-20-12)9-15-8-10(6-14-15)16(18)19/h1-2,5-6,8,11,13,17H,3-4,7,9H2
InChIKeyMGYLXKBKHCYAPM-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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Related Compounds

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1-(4-Aminopyrazol-1-yl)-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
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1-(2-methoxyethyl)-N-(1-thiophen-2-ylpropyl)pyrazol-4-amine
CID 43728880
1-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]pyrazol-4-amine
CID 43728887
1-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyrazol-4-amine
CID 43728977
1-(2-methoxyethyl)-N-[1-(5-methylthiophen-2-yl)ethyl]pyrazol-4-amine
CID 43729057
1-(2-methoxyethyl)-N-(1-thiophen-2-ylethyl)pyrazol-4-amine
CID 43729076
1-Pyrazol-1-yl-3-(1-thiophen-2-ylethylamino)propan-2-ol
CID 54938567
1-[1-(5-Methylthiophen-2-yl)ethylamino]-3-pyrazol-1-ylpropan-2-ol
CID 54952701
1-Pyrazol-1-yl-3-(1-thiophen-2-ylpropylamino)propan-2-ol
CID 54964467

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol (CID 60902017) is 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNCCc2cccs2)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol?
The InChIKey is MGYLXKBKHCYAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-11(7-13-4-3-12-2-1-5-20-12)9-15-8-10(6-14-15)16(18)19/h1-2,5-6,8,11,13,17H,3-4,7,9H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-ylethylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(2-thiophen-2-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-2-ylethylamino)propan-2-ol is sourced from PubChem (CID 60902017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).