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

C21H21BrFN5O — CID 10195262

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(N2CCCC2)c1
InChIInChI=1S/C21H21BrFN5O/c1-27-20(19(22)13-24-27)14-10-17(12-18(11-14)28-8-2-3-9-28)26-21(29)25-16-6-4-15(23)5-7-16/h4-7,10-13H,2-3,8-9H2,1H3,(H2,25,26,29)
InChIKeyGWMLLMFYIIULHT-UHFFFAOYSA-N
MW458.34 g/mol
LogP5.23
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea (PubChem CID 10195262) has the molecular formula C21H21BrFN5O and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea
PubChem CID10195262
Molecular FormulaC21H21BrFN5O
Molecular Weight458.34 g/mol
Exact Mass457.09
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea
SMILESCn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(N2CCCC2)c1
InChIInChI=1S/C21H21BrFN5O/c1-27-20(19(22)13-24-27)14-10-17(12-18(11-14)28-8-2-3-9-28)26-21(29)25-16-6-4-15(23)5-7-16/h4-7,10-13H,2-3,8-9H2,1H3,(H2,25,26,29)
InChIKeyGWMLLMFYIIULHT-UHFFFAOYSA-N
XLogP5.23
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea (CID 10195262) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea is Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)cc(N2CCCC2)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea?
The InChIKey is GWMLLMFYIIULHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O/c1-27-20(19(22)13-24-27)14-10-17(12-18(11-14)28-8-2-3-9-28)26-21(29)25-16-6-4-15(23)5-7-16/h4-7,10-13H,2-3,8-9H2,1H3,(H2,25,26,29).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 458.34 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-pyrrolidin-1-ylphenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 10195262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).