[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea

C15H16FN3O2 — CID 134594644

IUPAC[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea
SMILESCC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O
InChIInChI=1S/C15H16FN3O2/c1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11/h3-6,8-9H,2,7H2,1H3,(H3,17,18,21)
InChIKeyRJYSCUNZGRKDMY-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.44
Rot. Bonds5

About [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea

[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea (PubChem CID 134594644) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea
PubChem CID134594644
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea
SMILESCC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O
InChIInChI=1S/C15H16FN3O2/c1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11/h3-6,8-9H,2,7H2,1H3,(H3,17,18,21)
InChIKeyRJYSCUNZGRKDMY-UHFFFAOYSA-N
XLogP2.44
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea?
The IUPAC name of [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea (CID 134594644) is [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea.
What is the SMILES notation for [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea?
The canonical SMILES for [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea is CC(=O)CCc1ccc(-c2ccc(F)cc2)n1NC(N)=O.
What is the InChIKey of [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea?
The InChIKey is RJYSCUNZGRKDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-10(20)2-7-13-8-9-14(19(13)18-15(17)21)11-3-5-12(16)6-4-11/h3-6,8-9H,2,7H2,1H3,(H3,17,18,21).
What are the key properties of [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea?
[2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea has a molecular weight of 289.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-(3-oxobutyl)pyrrol-1-yl]urea is sourced from PubChem (CID 134594644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).