3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol

C13H13F3N4O5 — CID 171084876

IUPAC3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol
SMILESCc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1OC(F)(F)F
InChIInChI=1S/C13H13F3N4O5/c1-8-10(20(22)23)12(24-7-3-6-21)18-19(8)9-4-2-5-17-11(9)25-13(14,15)16/h2,4-5,21H,3,6-7H2,1H3
InChIKeyHIFNJABFBPBMNH-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.14
Rot. Bonds7

About 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol

3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol (PubChem CID 171084876) has the molecular formula C13H13F3N4O5 and a molecular weight of 362.26 g/mol. Its IUPAC name is 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol
PubChem CID171084876
Molecular FormulaC13H13F3N4O5
Molecular Weight362.26 g/mol
Exact Mass362.08
IUPAC Name3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol
SMILESCc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1OC(F)(F)F
InChIInChI=1S/C13H13F3N4O5/c1-8-10(20(22)23)12(24-7-3-6-21)18-19(8)9-4-2-5-17-11(9)25-13(14,15)16/h2,4-5,21H,3,6-7H2,1H3
InChIKeyHIFNJABFBPBMNH-UHFFFAOYSA-N
XLogP2.14
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol?
The IUPAC name of 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol (CID 171084876) is 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol?
The canonical SMILES for 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol is Cc1c([N+](=O)[O-])c(OCCCO)nn1-c1cccnc1OC(F)(F)F.
What is the InChIKey of 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol?
The InChIKey is HIFNJABFBPBMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O5/c1-8-10(20(22)23)12(24-7-3-6-21)18-19(8)9-4-2-5-17-11(9)25-13(14,15)16/h2,4-5,21H,3,6-7H2,1H3.
What are the key properties of 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol?
3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol has a molecular weight of 362.26 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropan-1-ol is sourced from PubChem (CID 171084876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).