4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline

C22H19FN4O — CID 44547956

IUPAC4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline
SMILESCNc1ccc(-c2cc(-c3cccc(OCc4ncccc4F)c3)n[nH]2)cc1
InChIInChI=1S/C22H19FN4O/c1-24-17-9-7-15(8-10-17)20-13-21(27-26-20)16-4-2-5-18(12-16)28-14-22-19(23)6-3-11-25-22/h2-13,24H,14H2,1H3,(H,26,27)
InChIKeyKXERPVJAKDDASB-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.90
Rot. Bonds6

About 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline

4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline (PubChem CID 44547956) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline
PubChem CID44547956
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline
SMILESCNc1ccc(-c2cc(-c3cccc(OCc4ncccc4F)c3)n[nH]2)cc1
InChIInChI=1S/C22H19FN4O/c1-24-17-9-7-15(8-10-17)20-13-21(27-26-20)16-4-2-5-18(12-16)28-14-22-19(23)6-3-11-25-22/h2-13,24H,14H2,1H3,(H,26,27)
InChIKeyKXERPVJAKDDASB-UHFFFAOYSA-N
XLogP4.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline?
The IUPAC name of 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline (CID 44547956) is 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline.
What is the SMILES notation for 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline?
The canonical SMILES for 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline is CNc1ccc(-c2cc(-c3cccc(OCc4ncccc4F)c3)n[nH]2)cc1.
What is the InChIKey of 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline?
The InChIKey is KXERPVJAKDDASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-24-17-9-7-15(8-10-17)20-13-21(27-26-20)16-4-2-5-18(12-16)28-14-22-19(23)6-3-11-25-22/h2-13,24H,14H2,1H3,(H,26,27).
What are the key properties of 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline?
4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline has a molecular weight of 374.42 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]-N-methylaniline is sourced from PubChem (CID 44547956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).