1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea

C13H14ClFN4O — CID 47199081

IUPAC1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H14ClFN4O/c14-10-3-4-11(15)12(9-10)18-13(20)16-5-1-7-19-8-2-6-17-19/h2-4,6,8-9H,1,5,7H2,(H2,16,18,20)
InChIKeyUJIHVWUWSCEDGH-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.89
Rot. Bonds5

About 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea

1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 47199081) has the molecular formula C13H14ClFN4O and a molecular weight of 296.73 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID47199081
Molecular FormulaC13H14ClFN4O
Molecular Weight296.73 g/mol
Exact Mass296.08
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H14ClFN4O/c14-10-3-4-11(15)12(9-10)18-13(20)16-5-1-7-19-8-2-6-17-19/h2-4,6,8-9H,1,5,7H2,(H2,16,18,20)
InChIKeyUJIHVWUWSCEDGH-UHFFFAOYSA-N
XLogP2.89
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461761
1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 55696278
1-(3-methyl-4-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 75438221
1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010339
N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide
CID 47044330
1-(1,4-dimethyl-6-oxo-3-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 71860456
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275
3-(2,4-dichlorophenyl)-N-(3-pyrazol-1-ylpropyl)-1H-pyrazole-5-carboxamide
CID 19510199
4-bromo-2,6-difluoro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 115686657
1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 113223590
2-[2-(2-pyrazol-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 62535953
2-chloro-5-fluoro-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide
CID 113347114

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea (CID 47199081) is 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea is O=C(NCCCn1cccn1)Nc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is UJIHVWUWSCEDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O/c14-10-3-4-11(15)12(9-10)18-13(20)16-5-1-7-19-8-2-6-17-19/h2-4,6,8-9H,1,5,7H2,(H2,16,18,20).
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea?
1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 296.73 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 47199081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).