1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea

C22H25BrFN5O2 — CID 23139488

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccccc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C22H25BrFN5O2/c1-28(2)11-6-12-31-20-10-9-15(13-16(20)21-17(23)14-25-29(21)3)26-22(30)27-19-8-5-4-7-18(19)24/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,26,27,30)
InChIKeyARZCWAAQBCWYOE-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.96
Rot. Bonds8

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea (PubChem CID 23139488) has the molecular formula C22H25BrFN5O2 and a molecular weight of 490.38 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea
PubChem CID23139488
Molecular FormulaC22H25BrFN5O2
Molecular Weight490.38 g/mol
Exact Mass489.12
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccccc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C22H25BrFN5O2/c1-28(2)11-6-12-31-20-10-9-15(13-16(20)21-17(23)14-25-29(21)3)26-22(30)27-19-8-5-4-7-18(19)24/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,26,27,30)
InChIKeyARZCWAAQBCWYOE-UHFFFAOYSA-N
XLogP4.96
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea (CID 23139488) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea is CN(C)CCCOc1ccc(NC(=O)Nc2ccccc2F)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is ARZCWAAQBCWYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O2/c1-28(2)11-6-12-31-20-10-9-15(13-16(20)21-17(23)14-25-29(21)3)26-22(30)27-19-8-5-4-7-18(19)24/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 490.38 g/mol, XLogP of 4.96, 8 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)-4-[3-(dimethylamino)propoxy]phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 23139488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).