1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea

C22H26N4O3 — CID 51943947

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea (PubChem CID 51943947) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
• PubChem CID: 51943947
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
• SMILES: Cc1c(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C22H26N4O3/c1-15(9-10-17-11-13-19(27)14-12-17)23-22(29)24-20-16(2)25(3)26(21(20)28)18-7-5-4-6-8-18/h4-8,11-15,27H,9-10H2,1-3H3,(H2,23,24,29)/t15-/m0/s1
• InChIKey: CAMLSBMQXBLEPX-HNNXBMFYSA-N
• XLogP: 3.33
• TPSA: 88.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea?

The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea (CID 51943947) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea.

What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea?

The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea is Cc1c(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea?

The InChIKey is CAMLSBMQXBLEPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(9-10-17-11-13-19(27)14-12-17)23-22(29)24-20-16(2)25(3)26(21(20)28)18-7-5-4-6-8-18/h4-8,11-15,27H,9-10H2,1-3H3,(H2,23,24,29)/t15-/m0/s1.

What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea?

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea has a molecular weight of 394.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea is sourced from PubChem (CID 51943947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).