1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea

C15H17ClN4O2 — CID 71810269

IUPAC1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(C2CCOCC2)c1)Nc1ccccc1Cl
InChIInChI=1S/C15H17ClN4O2/c16-13-3-1-2-4-14(13)19-15(21)18-11-9-17-20(10-11)12-5-7-22-8-6-12/h1-4,9-10,12H,5-8H2,(H2,18,19,21)
InChIKeyJALWXAWFYNQWIW-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.53
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea

1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea (PubChem CID 71810269) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
PubChem CID71810269
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(C2CCOCC2)c1)Nc1ccccc1Cl
InChIInChI=1S/C15H17ClN4O2/c16-13-3-1-2-4-14(13)19-15(21)18-11-9-17-20(10-11)12-5-7-22-8-6-12/h1-4,9-10,12H,5-8H2,(H2,18,19,21)
InChIKeyJALWXAWFYNQWIW-UHFFFAOYSA-N
XLogP3.53
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea (CID 71810269) is 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea is O=C(Nc1cnn(C2CCOCC2)c1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea?
The InChIKey is JALWXAWFYNQWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c16-13-3-1-2-4-14(13)19-15(21)18-11-9-17-20(10-11)12-5-7-22-8-6-12/h1-4,9-10,12H,5-8H2,(H2,18,19,21).
What are the key properties of 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea?
1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea has a molecular weight of 320.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]urea is sourced from PubChem (CID 71810269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).