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

C21H24FN7O2 — CID 42527822

IUPAC1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)CCn2cccn2)CC1
InChIInChI=1S/C21H24FN7O2/c22-16-3-1-4-17(15-16)25-21(31)26-19-5-10-24-29(19)18-6-12-27(13-7-18)20(30)8-14-28-11-2-9-23-28/h1-5,9-11,15,18H,6-8,12-14H2,(H2,25,26,31)
InChIKeyFIRJUMQGRAMTTA-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.12
Rot. Bonds6

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

1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 42527822) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID42527822
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)CCn2cccn2)CC1
InChIInChI=1S/C21H24FN7O2/c22-16-3-1-4-17(15-16)25-21(31)26-19-5-10-24-29(19)18-6-12-27(13-7-18)20(30)8-14-28-11-2-9-23-28/h1-5,9-11,15,18H,6-8,12-14H2,(H2,25,26,31)
InChIKeyFIRJUMQGRAMTTA-UHFFFAOYSA-N
XLogP3.12
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea (CID 42527822) is 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea is O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)CCn2cccn2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is FIRJUMQGRAMTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c22-16-3-1-4-17(15-16)25-21(31)26-19-5-10-24-29(19)18-6-12-27(13-7-18)20(30)8-14-28-11-2-9-23-28/h1-5,9-11,15,18H,6-8,12-14H2,(H2,25,26,31).
What are the key properties of 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea?
1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 425.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 42527822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).