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

C13H18N4O3S — CID 61473746

IUPAC1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
SMILESCC(Cc1ccsc1)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O3S/c1-10(4-11-2-3-21-9-11)14-6-13(18)8-16-7-12(5-15-16)17(19)20/h2-3,5,7,9-10,13-14,18H,4,6,8H2,1H3
InChIKeyMGLSQRQJOYEGFC-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.43
Rot. Bonds8

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

1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol (PubChem CID 61473746) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
PubChem CID61473746
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
SMILESCC(Cc1ccsc1)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O3S/c1-10(4-11-2-3-21-9-11)14-6-13(18)8-16-7-12(5-15-16)17(19)20/h2-3,5,7,9-10,13-14,18H,4,6,8H2,1H3
InChIKeyMGLSQRQJOYEGFC-UHFFFAOYSA-N
XLogP1.43
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.43
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol (CID 61473746) is 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol is CC(Cc1ccsc1)NCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol?
The InChIKey is MGLSQRQJOYEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-10(4-11-2-3-21-9-11)14-6-13(18)8-16-7-12(5-15-16)17(19)20/h2-3,5,7,9-10,13-14,18H,4,6,8H2,1H3.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol has a molecular weight of 310.38 g/mol, XLogP of 1.43, 8 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-ylpropan-2-ylamino)propan-2-ol is sourced from PubChem (CID 61473746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).