1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea

C15H17F3N4S — CID 19344336

IUPAC1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
SMILESCCCNC(=S)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H17F3N4S/c1-2-6-19-14(23)21-13-8-20-22(10-13)9-11-4-3-5-12(7-11)15(16,17)18/h3-5,7-8,10H,2,6,9H2,1H3,(H2,19,21,23)
InChIKeyBSQKWLJNHNJPSW-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.65
Rot. Bonds5

About 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea

1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (PubChem CID 19344336) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
PubChem CID19344336
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Name1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
SMILESCCCNC(=S)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H17F3N4S/c1-2-6-19-14(23)21-13-8-20-22(10-13)9-11-4-3-5-12(7-11)15(16,17)18/h3-5,7-8,10H,2,6,9H2,1H3,(H2,19,21,23)
InChIKeyBSQKWLJNHNJPSW-UHFFFAOYSA-N
XLogP3.65
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344331
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361
1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344316
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751
2-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19346927
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
2,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346909
4-chloro-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263426
4-bromo-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267436
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (CID 19344336) is 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is CCCNC(=S)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The InChIKey is BSQKWLJNHNJPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4S/c1-2-6-19-14(23)21-13-8-20-22(10-13)9-11-4-3-5-12(7-11)15(16,17)18/h3-5,7-8,10H,2,6,9H2,1H3,(H2,19,21,23).
What are the key properties of 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea has a molecular weight of 342.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).