3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline

C14H16FN3O — CID 151988620

IUPAC3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(C3CCOCC3)c2)c(F)c1
InChIInChI=1S/C14H16FN3O/c15-14-7-11(16)1-2-13(14)10-8-17-18(9-10)12-3-5-19-6-4-12/h1-2,7-9,12H,3-6,16H2
InChIKeyUEERLUJRHIZLMP-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.62
Rot. Bonds2

About 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline

3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline (PubChem CID 151988620) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline
PubChem CID151988620
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(C3CCOCC3)c2)c(F)c1
InChIInChI=1S/C14H16FN3O/c15-14-7-11(16)1-2-13(14)10-8-17-18(9-10)12-3-5-19-6-4-12/h1-2,7-9,12H,3-6,16H2
InChIKeyUEERLUJRHIZLMP-UHFFFAOYSA-N
XLogP2.62
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline?
The IUPAC name of 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline (CID 151988620) is 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline?
The canonical SMILES for 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline is Nc1ccc(-c2cnn(C3CCOCC3)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline?
The InChIKey is UEERLUJRHIZLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c15-14-7-11(16)1-2-13(14)10-8-17-18(9-10)12-3-5-19-6-4-12/h1-2,7-9,12H,3-6,16H2.
What are the key properties of 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline?
3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline has a molecular weight of 261.30 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(oxan-4-yl)pyrazol-4-yl]aniline is sourced from PubChem (CID 151988620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).