1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

C25H30ClN5O3 — CID 45486716

IUPAC1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCOC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H30ClN5O3/c1-30-23(9-12-27-30)22-17-20(29-25(32)28-19-5-3-18(26)4-6-19)7-8-24(22)34-16-15-31-13-10-21(33-2)11-14-31/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H2,28,29,32)
InChIKeyDLFMEARHZICCJI-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.87
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea

1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 45486716) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID45486716
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCOC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
InChIInChI=1S/C25H30ClN5O3/c1-30-23(9-12-27-30)22-17-20(29-25(32)28-19-5-3-18(26)4-6-19)7-8-24(22)34-16-15-31-13-10-21(33-2)11-14-31/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H2,28,29,32)
InChIKeyDLFMEARHZICCJI-UHFFFAOYSA-N
XLogP4.87
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 45486716) is 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is COC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is DLFMEARHZICCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-30-23(9-12-27-30)22-17-20(29-25(32)28-19-5-3-18(26)4-6-19)7-8-24(22)34-16-15-31-13-10-21(33-2)11-14-31/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 484.00 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[2-(4-methoxypiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 45486716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).