1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea

C26H30BrFN6O3 — CID 66928116

IUPAC1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)NCc3cccc(F)c3)cc2-c2c(Br)cnn2C)CC1
InChIInChI=1S/C26H30BrFN6O3/c1-18(35)34-10-8-33(9-11-34)12-13-37-24-7-6-21(15-22(24)25-23(27)17-30-32(25)2)31-26(36)29-16-19-4-3-5-20(28)14-19/h3-7,14-15,17H,8-13,16H2,1-2H3,(H2,29,31,36)
InChIKeySZXIGJQNMPWLHZ-UHFFFAOYSA-N
MW573.47 g/mol
LogP3.85
Rot. Bonds8

About 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea

1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 66928116) has the molecular formula C26H30BrFN6O3 and a molecular weight of 573.47 g/mol. Its IUPAC name is 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID66928116
Molecular FormulaC26H30BrFN6O3
Molecular Weight573.47 g/mol
Exact Mass572.15
IUPAC Name1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea
SMILESCC(=O)N1CCN(CCOc2ccc(NC(=O)NCc3cccc(F)c3)cc2-c2c(Br)cnn2C)CC1
InChIInChI=1S/C26H30BrFN6O3/c1-18(35)34-10-8-33(9-11-34)12-13-37-24-7-6-21(15-22(24)25-23(27)17-30-32(25)2)31-26(36)29-16-19-4-3-5-20(28)14-19/h3-7,14-15,17H,8-13,16H2,1-2H3,(H2,29,31,36)
InChIKeySZXIGJQNMPWLHZ-UHFFFAOYSA-N
XLogP3.85
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-[(3-fluorophenyl)methyl]urea
CID 91199615
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 159161626
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 91217921
2-methylpropyl N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]carbamate
CID 66927760
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 23139520
1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 66928842
1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea
CID 66928271
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
CID 66927844
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea (CID 66928116) is 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea is CC(=O)N1CCN(CCOc2ccc(NC(=O)NCc3cccc(F)c3)cc2-c2c(Br)cnn2C)CC1.
What is the InChIKey of 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is SZXIGJQNMPWLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrFN6O3/c1-18(35)34-10-8-33(9-11-34)12-13-37-24-7-6-21(15-22(24)25-23(27)17-30-32(25)2)31-26(36)29-16-19-4-3-5-20(28)14-19/h3-7,14-15,17H,8-13,16H2,1-2H3,(H2,29,31,36).
What are the key properties of 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea?
1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 573.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 66928116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).