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

C12H16N4O3S — CID 62840329

IUPAC1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol
SMILESCC(NCC(O)Cn1cc([N+](=O)[O-])cn1)c1ccsc1
InChIInChI=1S/C12H16N4O3S/c1-9(10-2-3-20-8-10)13-5-12(17)7-15-6-11(4-14-15)16(18)19/h2-4,6,8-9,12-13,17H,5,7H2,1H3
InChIKeyKLRULWJESAYEPX-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.56
Rot. Bonds7

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

1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol (PubChem CID 62840329) 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-3-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol
PubChem CID62840329
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol
SMILESCC(NCC(O)Cn1cc([N+](=O)[O-])cn1)c1ccsc1
InChIInChI=1S/C12H16N4O3S/c1-9(10-2-3-20-8-10)13-5-12(17)7-15-6-11(4-14-15)16(18)19/h2-4,6,8-9,12-13,17H,5,7H2,1H3
InChIKeyKLRULWJESAYEPX-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'}

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Related Compounds

1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 61039269
1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61474064
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 64604238
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60900852
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol (CID 62840329) is 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol is CC(NCC(O)Cn1cc([N+](=O)[O-])cn1)c1ccsc1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol?
The InChIKey is KLRULWJESAYEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-9(10-2-3-20-8-10)13-5-12(17)7-15-6-11(4-14-15)16(18)19/h2-4,6,8-9,12-13,17H,5,7H2,1H3.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-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-3-ylethylamino)propan-2-ol is sourced from PubChem (CID 62840329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).