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

C17H13BrClFN4O — CID 10287909

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13BrClFN4O/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)
InChIKeyAEDYHLIXTWBKQX-UHFFFAOYSA-N
MW423.67 g/mol
LogP5.29
Rot. Bonds3

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea (PubChem CID 10287909) has the molecular formula C17H13BrClFN4O and a molecular weight of 423.67 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea
PubChem CID10287909
Molecular FormulaC17H13BrClFN4O
Molecular Weight423.67 g/mol
Exact Mass421.99
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13BrClFN4O/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)
InChIKeyAEDYHLIXTWBKQX-UHFFFAOYSA-N
XLogP5.29
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.67
LogP ≤ 55.29
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-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea (CID 10287909) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea is Cn1ncc(Br)c1-c1cc(F)cc(NC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea?
The InChIKey is AEDYHLIXTWBKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN4O/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-chlorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-fluorophenyl]-3-(4-chlorophenyl)urea has a molecular weight of 423.67 g/mol, XLogP of 5.29, 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-chlorophenyl)urea is sourced from PubChem (CID 10287909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).