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

C11H14N4O3S — CID 60900852

IUPAC1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCc2cccs2)c1
InChIInChI=1S/C11H14N4O3S/c16-10(5-12-6-11-2-1-3-19-11)8-14-7-9(4-13-14)15(17)18/h1-4,7,10,12,16H,5-6,8H2
InChIKeyDKBDEMGRWBXJKO-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.00
Rot. Bonds7

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

1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol (PubChem CID 60900852) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol
PubChem CID60900852
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCc2cccs2)c1
InChIInChI=1S/C11H14N4O3S/c16-10(5-12-6-11-2-1-3-19-11)8-14-7-9(4-13-14)15(17)18/h1-4,7,10,12,16H,5-6,8H2
InChIKeyDKBDEMGRWBXJKO-UHFFFAOYSA-N
XLogP1.00
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.00
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'}

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Related Compounds

1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61474064
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 61014597
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
1-(4-nitropyrazol-1-yl)-3-(4-thiophen-2-ylpiperazin-1-yl)propan-2-ol
CID 71854303
3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
CID 66006120
1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427645
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol (CID 60900852) is 1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNCc2cccs2)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol?
The InChIKey is DKBDEMGRWBXJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c16-10(5-12-6-11-2-1-3-19-11)8-14-7-9(4-13-14)15(17)18/h1-4,7,10,12,16H,5-6,8H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol has a molecular weight of 282.32 g/mol, XLogP of 1.00, 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-(thiophen-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 60900852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).