1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea

C28H30N4O2 — CID 24960131

IUPAC1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C28H30N4O2/c1-5-21-10-6-8-12-25(21)32-27(18-20(4)31-32)34-26-13-9-7-11-24(26)30-28(33)29-23-16-14-22(15-17-23)19(2)3/h6-19H,5H2,1-4H3,(H2,29,30,33)
InChIKeyHOVXRFVCALQWQM-UHFFFAOYSA-N
MW454.57 g/mol
LogP7.30
Rot. Bonds7

About 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea

1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 24960131) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID24960131
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C28H30N4O2/c1-5-21-10-6-8-12-25(21)32-27(18-20(4)31-32)34-26-13-9-7-11-24(26)30-28(33)29-23-16-14-22(15-17-23)19(2)3/h6-19H,5H2,1-4H3,(H2,29,30,33)
InChIKeyHOVXRFVCALQWQM-UHFFFAOYSA-N
XLogP7.30
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea (CID 24960131) is 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea is CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is HOVXRFVCALQWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-5-21-10-6-8-12-25(21)32-27(18-20(4)31-32)34-26-13-9-7-11-24(26)30-28(33)29-23-16-14-22(15-17-23)19(2)3/h6-19H,5H2,1-4H3,(H2,29,30,33).
What are the key properties of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea?
1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 454.57 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 24960131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).