1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea

C19H18BrFN4O2 — CID 11510309

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H18BrFN4O2/c1-3-27-17-9-8-14(10-15(17)18-16(20)11-22-25(18)2)24-19(26)23-13-6-4-12(21)5-7-13/h4-11H,3H2,1-2H3,(H2,23,24,26)
InChIKeyRFUSKRNYKBENCO-UHFFFAOYSA-N
MW433.28 g/mol
LogP5.03
Rot. Bonds5

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea (PubChem CID 11510309) has the molecular formula C19H18BrFN4O2 and a molecular weight of 433.28 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea
PubChem CID11510309
Molecular FormulaC19H18BrFN4O2
Molecular Weight433.28 g/mol
Exact Mass432.06
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H18BrFN4O2/c1-3-27-17-9-8-14(10-15(17)18-16(20)11-22-25(18)2)24-19(26)23-13-6-4-12(21)5-7-13/h4-11H,3H2,1-2H3,(H2,23,24,26)
InChIKeyRFUSKRNYKBENCO-UHFFFAOYSA-N
XLogP5.03
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.28
LogP ≤ 55.03
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-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea (CID 11510309) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea is CCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea?
The InChIKey is RFUSKRNYKBENCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2/c1-3-27-17-9-8-14(10-15(17)18-16(20)11-22-25(18)2)24-19(26)23-13-6-4-12(21)5-7-13/h4-11H,3H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 433.28 g/mol, XLogP of 5.03, 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-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 11510309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).