1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol

C11H18N4O3S — CID 106427645

IUPAC1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
SMILESC=CCSCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H18N4O3S/c1-2-4-19-5-3-12-7-11(16)9-14-8-10(6-13-14)15(17)18/h2,6,8,11-12,16H,1,3-5,7,9H2
InChIKeyFMVZNPMFWUXMQH-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.66
Rot. Bonds10

About 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol (PubChem CID 106427645) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
PubChem CID106427645
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
SMILESC=CCSCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H18N4O3S/c1-2-4-19-5-3-12-7-11(16)9-14-8-10(6-13-14)15(17)18/h2,6,8,11-12,16H,1,3-5,7,9H2
InChIKeyFMVZNPMFWUXMQH-UHFFFAOYSA-N
XLogP0.66
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)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-(2-prop-2-enylsulfanylethylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol (CID 106427645) is 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol is C=CCSCCNCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol?
The InChIKey is FMVZNPMFWUXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-2-4-19-5-3-12-7-11(16)9-14-8-10(6-13-14)15(17)18/h2,6,8,11-12,16H,1,3-5,7,9H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol has a molecular weight of 286.36 g/mol, XLogP of 0.66, 10 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-prop-2-enylsulfanylethylamino)propan-2-ol is sourced from PubChem (CID 106427645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).