1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C13H18N4O3S — CID 61473829

IUPAC1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc(C(C)NCC(O)Cn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C13H18N4O3S/c1-9-3-4-13(21-9)10(2)14-6-12(18)8-16-7-11(5-15-16)17(19)20/h3-5,7,10,12,14,18H,6,8H2,1-2H3
InChIKeyAGSATYMMKNHGFU-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.87
Rot. Bonds7

About 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 61473829) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID61473829
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc(C(C)NCC(O)Cn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C13H18N4O3S/c1-9-3-4-13(21-9)10(2)14-6-12(18)8-16-7-11(5-15-16)17(19)20/h3-5,7,10,12,14,18H,6,8H2,1-2H3
InChIKeyAGSATYMMKNHGFU-UHFFFAOYSA-N
XLogP1.87
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.87
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-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)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-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 61473829) is 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1ccc(C(C)NCC(O)Cn2cc([N+](=O)[O-])cn2)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is AGSATYMMKNHGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-9-3-4-13(21-9)10(2)14-6-12(18)8-16-7-11(5-15-16)17(19)20/h3-5,7,10,12,14,18H,6,8H2,1-2H3.
What are the key properties of 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 310.38 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 61473829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).