1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea

C13H14ClFN4O — CID 47223568

IUPAC1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN4O/c14-11-4-3-10(9-12(11)15)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)
InChIKeyASUZAPHQTBLYBL-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.89
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea

1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 47223568) has the molecular formula C13H14ClFN4O and a molecular weight of 296.73 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID47223568
Molecular FormulaC13H14ClFN4O
Molecular Weight296.73 g/mol
Exact Mass296.08
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H14ClFN4O/c14-11-4-3-10(9-12(11)15)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)
InChIKeyASUZAPHQTBLYBL-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea (CID 47223568) is 1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea is O=C(NCCCn1cccn1)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is ASUZAPHQTBLYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O/c14-11-4-3-10(9-12(11)15)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-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea?
1-(4-chloro-3-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-(4-chloro-3-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 47223568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).