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

C22H24BrFN6O — CID 10217586

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea
SMILESCN1CCN(c2cc(NC(=O)Nc3ccc(F)cc3)cc(-c3c(Br)cnn3C)c2)CC1
InChIInChI=1S/C22H24BrFN6O/c1-28-7-9-30(10-8-28)19-12-15(21-20(23)14-25-29(21)2)11-18(13-19)27-22(31)26-17-5-3-16(24)4-6-17/h3-6,11-14H,7-10H2,1-2H3,(H2,26,27,31)
InChIKeyAWNAJKIRBATVIB-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.38
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 10217586) has the molecular formula C22H24BrFN6O and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea
PubChem CID10217586
Molecular FormulaC22H24BrFN6O
Molecular Weight487.38 g/mol
Exact Mass486.12
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea
SMILESCN1CCN(c2cc(NC(=O)Nc3ccc(F)cc3)cc(-c3c(Br)cnn3C)c2)CC1
InChIInChI=1S/C22H24BrFN6O/c1-28-7-9-30(10-8-28)19-12-15(21-20(23)14-25-29(21)2)11-18(13-19)27-22(31)26-17-5-3-16(24)4-6-17/h3-6,11-14H,7-10H2,1-2H3,(H2,26,27,31)
InChIKeyAWNAJKIRBATVIB-UHFFFAOYSA-N
XLogP4.38
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea (CID 10217586) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea is CN1CCN(c2cc(NC(=O)Nc3ccc(F)cc3)cc(-c3c(Br)cnn3C)c2)CC1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is AWNAJKIRBATVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN6O/c1-28-7-9-30(10-8-28)19-12-15(21-20(23)14-25-29(21)2)11-18(13-19)27-22(31)26-17-5-3-16(24)4-6-17/h3-6,11-14H,7-10H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 487.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 10217586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).