1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea

C20H19BrN4O3 — CID 11178237

IUPAC1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C20H19BrN4O3/c1-12(26)13-5-4-6-14(9-13)23-20(27)24-15-7-8-18(28-3)16(10-15)19-17(21)11-22-25(19)2/h4-11H,1-3H3,(H2,23,24,27)
InChIKeyRZKKRHPYWSDEPC-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.70
Rot. Bonds5

About 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea

1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea (PubChem CID 11178237) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
PubChem CID11178237
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C20H19BrN4O3/c1-12(26)13-5-4-6-14(9-13)23-20(27)24-15-7-8-18(28-3)16(10-15)19-17(21)11-22-25(19)2/h4-11H,1-3H3,(H2,23,24,27)
InChIKeyRZKKRHPYWSDEPC-UHFFFAOYSA-N
XLogP4.70
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea (CID 11178237) is 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea is COc1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The InChIKey is RZKKRHPYWSDEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-12(26)13-5-4-6-14(9-13)23-20(27)24-15-7-8-18(28-3)16(10-15)19-17(21)11-22-25(19)2/h4-11H,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea has a molecular weight of 443.30 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea is sourced from PubChem (CID 11178237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).