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

C17H21F3N4OS — CID 19344331

IUPAC1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
SMILESCCOCCCNC(=S)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H21F3N4OS/c1-2-25-8-4-7-21-16(26)23-15-10-22-24(12-15)11-13-5-3-6-14(9-13)17(18,19)20/h3,5-6,9-10,12H,2,4,7-8,11H2,1H3,(H2,21,23,26)
InChIKeyGVIJQOVCFGXCLY-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.66
Rot. Bonds8

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

1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (PubChem CID 19344331) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
PubChem CID19344331
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
SMILESCCOCCCNC(=S)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H21F3N4OS/c1-2-25-8-4-7-21-16(26)23-15-10-22-24(12-15)11-13-5-3-6-14(9-13)17(18,19)20/h3,5-6,9-10,12H,2,4,7-8,11H2,1H3,(H2,21,23,26)
InChIKeyGVIJQOVCFGXCLY-UHFFFAOYSA-N
XLogP3.66
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19344076
N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291457
1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344316
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751
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
4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262047
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (CID 19344331) is 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is CCOCCCNC(=S)Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The InChIKey is GVIJQOVCFGXCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-2-25-8-4-7-21-16(26)23-15-10-22-24(12-15)11-13-5-3-6-14(9-13)17(18,19)20/h3,5-6,9-10,12H,2,4,7-8,11H2,1H3,(H2,21,23,26).
What are the key properties of 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea has a molecular weight of 386.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).