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

C23H23N5O2 — CID 25204670

IUPAC1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H23N5O2/c1-15-6-4-7-16(2)20(15)22-21(17(3)30-27-22)26-23(29)24-14-18-8-10-19(11-9-18)28-13-5-12-25-28/h4-13H,14H2,1-3H3,(H2,24,26,29)
InChIKeyBQCUXYRACVYLPD-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.77
Rot. Bonds5

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

1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 25204670) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID25204670
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESCc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H23N5O2/c1-15-6-4-7-16(2)20(15)22-21(17(3)30-27-22)26-23(29)24-14-18-8-10-19(11-9-18)28-13-5-12-25-28/h4-13H,14H2,1-3H3,(H2,24,26,29)
InChIKeyBQCUXYRACVYLPD-UHFFFAOYSA-N
XLogP4.77
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.77
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-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 25204670) is 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is Cc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is BQCUXYRACVYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-6-4-7-16(2)20(15)22-21(17(3)30-27-22)26-23(29)24-14-18-8-10-19(11-9-18)28-13-5-12-25-28/h4-13H,14H2,1-3H3,(H2,24,26,29).
What are the key properties of 1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-[3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 401.47 g/mol, XLogP of 4.77, 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-dimethylphenyl)-5-methyl-1,2-oxazol-4-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 25204670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).