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

C17H13BrF2N4O — CID 10216253

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H13BrF2N4O/c1-24-16(15(18)9-21-24)10-6-12(20)8-14(7-10)23-17(25)22-13-4-2-11(19)3-5-13/h2-9H,1H3,(H2,22,23,25)
InChIKeyHITHZOAUNBYALN-UHFFFAOYSA-N
MW407.22 g/mol
LogP4.77
Rot. Bonds3

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea (PubChem CID 10216253) has the molecular formula C17H13BrF2N4O and a molecular weight of 407.22 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea
PubChem CID10216253
Molecular FormulaC17H13BrF2N4O
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H13BrF2N4O/c1-24-16(15(18)9-21-24)10-6-12(20)8-14(7-10)23-17(25)22-13-4-2-11(19)3-5-13/h2-9H,1H3,(H2,22,23,25)
InChIKeyHITHZOAUNBYALN-UHFFFAOYSA-N
XLogP4.77
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea (CID 10216253) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea is Cn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea?
The InChIKey is HITHZOAUNBYALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N4O/c1-24-16(15(18)9-21-24)10-6-12(20)8-14(7-10)23-17(25)22-13-4-2-11(19)3-5-13/h2-9H,1H3,(H2,22,23,25).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea has a molecular weight of 407.22 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 10216253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).