1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea

C21H21FN6O2 — CID 24793105

IUPAC1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C21H21FN6O2/c22-15-4-3-5-16(14-15)25-21(30)26-19-7-11-24-28(19)17-8-12-27(13-9-17)20(29)18-6-1-2-10-23-18/h1-7,10-11,14,17H,8-9,12-13H2,(H2,25,26,30)
InChIKeyFXDWSQYYLHMAHO-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.54
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea

1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 24793105) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID24793105
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C21H21FN6O2/c22-15-4-3-5-16(14-15)25-21(30)26-19-7-11-24-28(19)17-8-12-27(13-9-17)20(29)18-6-1-2-10-23-18/h1-7,10-11,14,17H,8-9,12-13H2,(H2,25,26,30)
InChIKeyFXDWSQYYLHMAHO-UHFFFAOYSA-N
XLogP3.54
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea (CID 24793105) is 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea is O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is FXDWSQYYLHMAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-15-4-3-5-16(14-15)25-21(30)26-19-7-11-24-28(19)17-8-12-27(13-9-17)20(29)18-6-1-2-10-23-18/h1-7,10-11,14,17H,8-9,12-13H2,(H2,25,26,30).
What are the key properties of 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 408.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 24793105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).