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

C12H16N4O3S — CID 60910042

IUPAC1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol
SMILESCC(NCC(O)Cn1cc([N+](=O)[O-])cn1)c1cccs1
InChIInChI=1S/C12H16N4O3S/c1-9(12-3-2-4-20-12)13-6-11(17)8-15-7-10(5-14-15)16(18)19/h2-5,7,9,11,13,17H,6,8H2,1H3
InChIKeyTUSCMQWLTNYDPB-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.56
Rot. Bonds7

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

1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol (PubChem CID 60910042) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol
PubChem CID60910042
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol
SMILESCC(NCC(O)Cn1cc([N+](=O)[O-])cn1)c1cccs1
InChIInChI=1S/C12H16N4O3S/c1-9(12-3-2-4-20-12)13-6-11(17)8-15-7-10(5-14-15)16(18)19/h2-5,7,9,11,13,17H,6,8H2,1H3
InChIKeyTUSCMQWLTNYDPB-UHFFFAOYSA-N
XLogP1.56
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.56
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol (CID 60910042) is 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol is CC(NCC(O)Cn1cc([N+](=O)[O-])cn1)c1cccs1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol?
The InChIKey is TUSCMQWLTNYDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-9(12-3-2-4-20-12)13-6-11(17)8-15-7-10(5-14-15)16(18)19/h2-5,7,9,11,13,17H,6,8H2,1H3.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(1-thiophen-2-ylethylamino)propan-2-ol has a molecular weight of 296.35 g/mol, XLogP of 1.56, 7 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-(1-thiophen-2-ylethylamino)propan-2-ol is sourced from PubChem (CID 60910042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).