1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea

C21H22BrFN4O — CID 154878175

IUPAC1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea
SMILESCC(C)c1cc(NC(=O)NCc2ccc(F)cc2Br)n(Cc2ccccc2)n1
InChIInChI=1S/C21H22BrFN4O/c1-14(2)19-11-20(27(26-19)13-15-6-4-3-5-7-15)25-21(28)24-12-16-8-9-17(23)10-18(16)22/h3-11,14H,12-13H2,1-2H3,(H2,24,25,28)
InChIKeyFETGVMSNRQBWNF-UHFFFAOYSA-N
MW445.34 g/mol
LogP5.28
Rot. Bonds6

About 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea

1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea (PubChem CID 154878175) has the molecular formula C21H22BrFN4O and a molecular weight of 445.34 g/mol. Its IUPAC name is 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea
PubChem CID154878175
Molecular FormulaC21H22BrFN4O
Molecular Weight445.34 g/mol
Exact Mass444.10
IUPAC Name1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea
SMILESCC(C)c1cc(NC(=O)NCc2ccc(F)cc2Br)n(Cc2ccccc2)n1
InChIInChI=1S/C21H22BrFN4O/c1-14(2)19-11-20(27(26-19)13-15-6-4-3-5-7-15)25-21(28)24-12-16-8-9-17(23)10-18(16)22/h3-11,14H,12-13H2,1-2H3,(H2,24,25,28)
InChIKeyFETGVMSNRQBWNF-UHFFFAOYSA-N
XLogP5.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.34
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea (CID 154878175) is 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea is CC(C)c1cc(NC(=O)NCc2ccc(F)cc2Br)n(Cc2ccccc2)n1.
What is the InChIKey of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea?
The InChIKey is FETGVMSNRQBWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O/c1-14(2)19-11-20(27(26-19)13-15-6-4-3-5-7-15)25-21(28)24-12-16-8-9-17(23)10-18(16)22/h3-11,14H,12-13H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea?
1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea has a molecular weight of 445.34 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-propan-2-ylpyrazol-5-yl)-3-[(2-bromo-4-fluorophenyl)methyl]urea is sourced from PubChem (CID 154878175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).