1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol

C9H13F3N4O3 — CID 63226237

IUPAC1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N4O3/c10-9(11,12)1-2-13-4-8(17)6-15-5-7(3-14-15)16(18)19/h3,5,8,13,17H,1-2,4,6H2
InChIKeyGKDHQIWRNGDWBY-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.69
Rot. Bonds7

About 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol (PubChem CID 63226237) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
PubChem CID63226237
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCCC(F)(F)F)c1
InChIInChI=1S/C9H13F3N4O3/c10-9(11,12)1-2-13-4-8(17)6-15-5-7(3-14-15)16(18)19/h3,5,8,13,17H,1-2,4,6H2
InChIKeyGKDHQIWRNGDWBY-UHFFFAOYSA-N
XLogP0.69
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,3,3-trifluoropropylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol (CID 63226237) is 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNCCC(F)(F)F)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The InChIKey is GKDHQIWRNGDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c10-9(11,12)1-2-13-4-8(17)6-15-5-7(3-14-15)16(18)19/h3,5,8,13,17H,1-2,4,6H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol has a molecular weight of 282.22 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol is sourced from PubChem (CID 63226237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).