1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea

C20H24BrN5O — CID 166339956

IUPAC1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea
SMILESCC(C)Cn1ncc(NC(=O)Nc2ccnc3ccc(Br)cc23)c1C(C)C
InChIInChI=1S/C20H24BrN5O/c1-12(2)11-26-19(13(3)4)18(10-23-26)25-20(27)24-17-7-8-22-16-6-5-14(21)9-15(16)17/h5-10,12-13H,11H2,1-4H3,(H2,22,24,25,27)
InChIKeyCUMYHKFTBKBKFB-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.62
Rot. Bonds5

About 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea

1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea (PubChem CID 166339956) has the molecular formula C20H24BrN5O and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea
PubChem CID166339956
Molecular FormulaC20H24BrN5O
Molecular Weight430.35 g/mol
Exact Mass429.12
IUPAC Name1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea
SMILESCC(C)Cn1ncc(NC(=O)Nc2ccnc3ccc(Br)cc23)c1C(C)C
InChIInChI=1S/C20H24BrN5O/c1-12(2)11-26-19(13(3)4)18(10-23-26)25-20(27)24-17-7-8-22-16-6-5-14(21)9-15(16)17/h5-10,12-13H,11H2,1-4H3,(H2,22,24,25,27)
InChIKeyCUMYHKFTBKBKFB-UHFFFAOYSA-N
XLogP5.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea?
The IUPAC name of 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea (CID 166339956) is 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea.
What is the SMILES notation for 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea?
The canonical SMILES for 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea is CC(C)Cn1ncc(NC(=O)Nc2ccnc3ccc(Br)cc23)c1C(C)C.
What is the InChIKey of 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea?
The InChIKey is CUMYHKFTBKBKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O/c1-12(2)11-26-19(13(3)4)18(10-23-26)25-20(27)24-17-7-8-22-16-6-5-14(21)9-15(16)17/h5-10,12-13H,11H2,1-4H3,(H2,22,24,25,27).
What are the key properties of 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea?
1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea has a molecular weight of 430.35 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromoquinolin-4-yl)-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea is sourced from PubChem (CID 166339956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).