3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol

C13H15FN4O4 — CID 171084759

IUPAC3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
SMILESCc1ncc(F)cc1-n1nc(OCCCO)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H15FN4O4/c1-8-11(6-10(14)7-15-8)17-9(2)12(18(20)21)13(16-17)22-5-3-4-19/h6-7,19H,3-5H2,1-2H3
InChIKeyOPZHEHZLYGIPPT-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.69
Rot. Bonds6

About 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol

3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol (PubChem CID 171084759) has the molecular formula C13H15FN4O4 and a molecular weight of 310.29 g/mol. Its IUPAC name is 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
PubChem CID171084759
Molecular FormulaC13H15FN4O4
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC Name3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
SMILESCc1ncc(F)cc1-n1nc(OCCCO)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H15FN4O4/c1-8-11(6-10(14)7-15-8)17-9(2)12(18(20)21)13(16-17)22-5-3-4-19/h6-7,19H,3-5H2,1-2H3
InChIKeyOPZHEHZLYGIPPT-UHFFFAOYSA-N
XLogP1.69
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The IUPAC name of 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol (CID 171084759) is 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The canonical SMILES for 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol is Cc1ncc(F)cc1-n1nc(OCCCO)c([N+](=O)[O-])c1C.
What is the InChIKey of 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The InChIKey is OPZHEHZLYGIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O4/c1-8-11(6-10(14)7-15-8)17-9(2)12(18(20)21)13(16-17)22-5-3-4-19/h6-7,19H,3-5H2,1-2H3.
What are the key properties of 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol has a molecular weight of 310.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoro-2-methyl-3-pyridinyl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol is sourced from PubChem (CID 171084759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).