1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

C21H17Cl2N5O2 — CID 25204738

IUPAC1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H17Cl2N5O2/c1-13-19(20(27-30-13)18-16(22)4-2-5-17(18)23)26-21(29)24-12-14-6-8-15(9-7-14)28-11-3-10-25-28/h2-11H,12H2,1H3,(H2,24,26,29)
InChIKeyZIBODPJERIUPEU-UHFFFAOYSA-N
MW442.31 g/mol
LogP5.46
Rot. Bonds5

About 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 25204738) has the molecular formula C21H17Cl2N5O2 and a molecular weight of 442.31 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID25204738
Molecular FormulaC21H17Cl2N5O2
Molecular Weight442.31 g/mol
Exact Mass441.08
IUPAC Name1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H17Cl2N5O2/c1-13-19(20(27-30-13)18-16(22)4-2-5-17(18)23)26-21(29)24-12-14-6-8-15(9-7-14)28-11-3-10-25-28/h2-11H,12H2,1H3,(H2,24,26,29)
InChIKeyZIBODPJERIUPEU-UHFFFAOYSA-N
XLogP5.46
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 25204738) is 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is ZIBODPJERIUPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O2/c1-13-19(20(27-30-13)18-16(22)4-2-5-17(18)23)26-21(29)24-12-14-6-8-15(9-7-14)28-11-3-10-25-28/h2-11H,12H2,1H3,(H2,24,26,29).
What are the key properties of 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 442.31 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 25204738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).