1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea

C27H27ClN4O2 — CID 24959029

IUPAC1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(C(C)(C)C)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C27H27ClN4O2/c1-18-17-25(32(31-18)23-11-7-5-9-21(23)28)34-24-12-8-6-10-22(24)30-26(33)29-20-15-13-19(14-16-20)27(2,3)4/h5-17H,1-4H3,(H2,29,30,33)
InChIKeyXECZZBQRPZIWIM-UHFFFAOYSA-N
MW474.99 g/mol
LogP7.57
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea

1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea (PubChem CID 24959029) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
PubChem CID24959029
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(C(C)(C)C)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C27H27ClN4O2/c1-18-17-25(32(31-18)23-11-7-5-9-21(23)28)34-24-12-8-6-10-22(24)30-26(33)29-20-15-13-19(14-16-20)27(2,3)4/h5-17H,1-4H3,(H2,29,30,33)
InChIKeyXECZZBQRPZIWIM-UHFFFAOYSA-N
XLogP7.57
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Cyclohexylphenyl)-3-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
CID 24743975
Gtpl-5804
CID 24958668
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24958669
1-[2-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959030
1-[2-[5-Methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959031
1-[2-[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959398
1-[2-[2-(2-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea
CID 24959763
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 24960131
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24960132
1-[2-[5-Methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960493
1-[2-[2-(2-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclopentylphenyl)urea
CID 24960497
1-[2-(5-methyl-2-o-tolyl-2H-pyrazol-3-yloxy)-phenyl]-3-(4-trifluoromethoxy-phenyl)-urea
CID 25099564

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea (CID 24959029) is 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C(C)(C)C)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea?
The InChIKey is XECZZBQRPZIWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-18-17-25(32(31-18)23-11-7-5-9-21(23)28)34-24-12-8-6-10-22(24)30-26(33)29-20-15-13-19(14-16-20)27(2,3)4/h5-17H,1-4H3,(H2,29,30,33).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea?
1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea has a molecular weight of 474.99 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea is sourced from PubChem (CID 24959029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).