1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea

C14H15F3N4OS — CID 87010339

IUPAC1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCCn1cccn1)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)23-12-6-2-1-5-11(12)20-13(22)18-7-3-9-21-10-4-8-19-21/h1-2,4-6,8,10H,3,7,9H2,(H2,18,20,22)
InChIKeyZRWXQTCLHQQGSS-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.71
Rot. Bonds6

About 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea

1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 87010339) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID87010339
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCCn1cccn1)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)23-12-6-2-1-5-11(12)20-13(22)18-7-3-9-21-10-4-8-19-21/h1-2,4-6,8,10H,3,7,9H2,(H2,18,20,22)
InChIKeyZRWXQTCLHQQGSS-UHFFFAOYSA-N
XLogP3.71
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997
1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47199081
1-(3-methyl-4-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 75438221
1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010332
1-(3-pyrazol-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 113223590
2-[2-(2-pyrazol-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 62535953
1-naphthalen-1-yl-3-(2-pyrazol-1-ylethyl)urea
CID 19589685
1-(5-phenoxy-2-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 75456115
N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline
CID 112688168
1-phenyl-3-(2-pyrazol-1-ylethyl)urea
CID 110747699
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
1-(1,4-dimethyl-6-oxo-3-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 71860456

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea (CID 87010339) is 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea is O=C(NCCCn1cccn1)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is ZRWXQTCLHQQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c15-14(16,17)23-12-6-2-1-5-11(12)20-13(22)18-7-3-9-21-10-4-8-19-21/h1-2,4-6,8,10H,3,7,9H2,(H2,18,20,22).
What are the key properties of 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea?
1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 344.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 87010339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).