1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C14H15F3N4OS — CID 2803680

IUPAC1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=C1NN=CC1CCCNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)10-4-1-5-11(7-10)20-13(23)18-6-2-3-9-8-19-21-12(9)22/h1,4-5,7-9H,2-3,6H2,(H,21,22)(H2,18,20,23)
InChIKeyQZDZQIYELLEFNC-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.50
Rot. Bonds5

About 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2803680) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2803680
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=C1NN=CC1CCCNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)10-4-1-5-11(7-10)20-13(23)18-6-2-3-9-8-19-21-12(9)22/h1,4-5,7-9H,2-3,6H2,(H,21,22)(H2,18,20,23)
InChIKeyQZDZQIYELLEFNC-UHFFFAOYSA-N
XLogP2.50
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2803680) is 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is O=C1NN=CC1CCCNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QZDZQIYELLEFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c15-14(16,17)10-4-1-5-11(7-10)20-13(23)18-6-2-3-9-8-19-21-12(9)22/h1,4-5,7-9H,2-3,6H2,(H,21,22)(H2,18,20,23).
What are the key properties of 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 344.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-oxo-1,4-dihydropyrazol-4-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2803680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).