1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea

C20H22BrN5O2 — CID 146148436

IUPAC1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea
SMILESCC(C)Cn1ccc(CNC(=O)Nc2ccnc(Oc3ccccc3Br)c2)n1
InChIInChI=1S/C20H22BrN5O2/c1-14(2)13-26-10-8-16(25-26)12-23-20(27)24-15-7-9-22-19(11-15)28-18-6-4-3-5-17(18)21/h3-11,14H,12-13H2,1-2H3,(H2,22,23,24,27)
InChIKeyFJIAYBJIEPJETA-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.81
Rot. Bonds7

About 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea

1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea (PubChem CID 146148436) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea
PubChem CID146148436
Molecular FormulaC20H22BrN5O2
Molecular Weight444.33 g/mol
Exact Mass443.10
IUPAC Name1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea
SMILESCC(C)Cn1ccc(CNC(=O)Nc2ccnc(Oc3ccccc3Br)c2)n1
InChIInChI=1S/C20H22BrN5O2/c1-14(2)13-26-10-8-16(25-26)12-23-20(27)24-15-7-9-22-19(11-15)28-18-6-4-3-5-17(18)21/h3-11,14H,12-13H2,1-2H3,(H2,22,23,24,27)
InChIKeyFJIAYBJIEPJETA-UHFFFAOYSA-N
XLogP4.81
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea?
The IUPAC name of 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea (CID 146148436) is 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea is CC(C)Cn1ccc(CNC(=O)Nc2ccnc(Oc3ccccc3Br)c2)n1.
What is the InChIKey of 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea?
The InChIKey is FJIAYBJIEPJETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c1-14(2)13-26-10-8-16(25-26)12-23-20(27)24-15-7-9-22-19(11-15)28-18-6-4-3-5-17(18)21/h3-11,14H,12-13H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea?
1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea has a molecular weight of 444.33 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)-4-pyridinyl]-3-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]urea is sourced from PubChem (CID 146148436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).