1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea

C20H20BrFN4O2 — CID 11719283

IUPAC1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C(C)C
InChIInChI=1S/C20H20BrFN4O2/c1-12(2)26-19(17(21)11-23-26)16-10-15(8-9-18(16)28-3)25-20(27)24-14-6-4-13(22)5-7-14/h4-12H,1-3H3,(H2,24,25,27)
InChIKeyAUGKRYGTYDFPKP-UHFFFAOYSA-N
MW447.31 g/mol
LogP5.69
Rot. Bonds5

About 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea

1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea (PubChem CID 11719283) has the molecular formula C20H20BrFN4O2 and a molecular weight of 447.31 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea
PubChem CID11719283
Molecular FormulaC20H20BrFN4O2
Molecular Weight447.31 g/mol
Exact Mass446.08
IUPAC Name1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C(C)C
InChIInChI=1S/C20H20BrFN4O2/c1-12(2)26-19(17(21)11-23-26)16-10-15(8-9-18(16)28-3)25-20(27)24-14-6-4-13(22)5-7-14/h4-12H,1-3H3,(H2,24,25,27)
InChIKeyAUGKRYGTYDFPKP-UHFFFAOYSA-N
XLogP5.69
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea (CID 11719283) is 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea is COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea?
The InChIKey is AUGKRYGTYDFPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O2/c1-12(2)26-19(17(21)11-23-26)16-10-15(8-9-18(16)28-3)25-20(27)24-14-6-4-13(22)5-7-14/h4-12H,1-3H3,(H2,24,25,27).
What are the key properties of 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea?
1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 447.31 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 11719283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).