1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea

C14H17FN4O — CID 47032421

IUPAC1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESCc1ccc(F)c(NC(=O)NCCCn2cccn2)c1
InChIInChI=1S/C14H17FN4O/c1-11-4-5-12(15)13(10-11)18-14(20)16-6-2-8-19-9-3-7-17-19/h3-5,7,9-10H,2,6,8H2,1H3,(H2,16,18,20)
InChIKeyLGVAAMPCEGQRHV-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.54
Rot. Bonds5

About 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea

1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 47032421) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID47032421
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESCc1ccc(F)c(NC(=O)NCCCn2cccn2)c1
InChIInChI=1S/C14H17FN4O/c1-11-4-5-12(15)13(10-11)18-14(20)16-6-2-8-19-9-3-7-17-19/h3-5,7,9-10H,2,6,8H2,1H3,(H2,16,18,20)
InChIKeyLGVAAMPCEGQRHV-UHFFFAOYSA-N
XLogP2.54
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.54
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-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea (CID 47032421) is 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea is Cc1ccc(F)c(NC(=O)NCCCn2cccn2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is LGVAAMPCEGQRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-11-4-5-12(15)13(10-11)18-14(20)16-6-2-8-19-9-3-7-17-19/h3-5,7,9-10H,2,6,8H2,1H3,(H2,16,18,20).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea?
1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 276.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 47032421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).