3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline

C14H18FN3O2 — CID 174200246

IUPAC3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline
SMILESCOc1c(N)cccc1C1=CN([C@H]2COC[C@@H]2F)NC1
InChIInChI=1S/C14H18FN3O2/c1-19-14-10(3-2-4-12(14)16)9-5-17-18(6-9)13-8-20-7-11(13)15/h2-4,6,11,13,17H,5,7-8,16H2,1H3/t11-,13-/m0/s1
InChIKeyFJOBXNPUAASLID-AAEUAGOBSA-N
MW279.31 g/mol
LogP1.18
Rot. Bonds3

About 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline

3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline (PubChem CID 174200246) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline.

Molecular Properties

Compound Name3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline
PubChem CID174200246
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline
SMILESCOc1c(N)cccc1C1=CN([C@H]2COC[C@@H]2F)NC1
InChIInChI=1S/C14H18FN3O2/c1-19-14-10(3-2-4-12(14)16)9-5-17-18(6-9)13-8-20-7-11(13)15/h2-4,6,11,13,17H,5,7-8,16H2,1H3/t11-,13-/m0/s1
InChIKeyFJOBXNPUAASLID-AAEUAGOBSA-N
XLogP1.18
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline?
The IUPAC name of 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline (CID 174200246) is 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline.
What is the SMILES notation for 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline?
The canonical SMILES for 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline is COc1c(N)cccc1C1=CN([C@H]2COC[C@@H]2F)NC1.
What is the InChIKey of 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline?
The InChIKey is FJOBXNPUAASLID-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-19-14-10(3-2-4-12(14)16)9-5-17-18(6-9)13-8-20-7-11(13)15/h2-4,6,11,13,17H,5,7-8,16H2,1H3/t11-,13-/m0/s1.
What are the key properties of 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline?
3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline has a molecular weight of 279.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,4R)-4-fluorooxolan-3-yl]-1,5-dihydropyrazol-4-yl]-2-methoxyaniline is sourced from PubChem (CID 174200246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).