1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea

C11H16ClF3N4S — CID 19572870

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C11H16ClF3N4S/c1-3-16-10(20)17-5-4-6-19-7(2)8(12)9(18-19)11(13,14)15/h3-6H2,1-2H3,(H2,16,17,20)
InChIKeyKSDHJXQYAVEDKL-UHFFFAOYSA-N
MW328.79 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea (PubChem CID 19572870) has the molecular formula C11H16ClF3N4S and a molecular weight of 328.79 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
PubChem CID19572870
Molecular FormulaC11H16ClF3N4S
Molecular Weight328.79 g/mol
Exact Mass328.07
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C11H16ClF3N4S/c1-3-16-10(20)17-5-4-6-19-7(2)8(12)9(18-19)11(13,14)15/h3-6H2,1-2H3,(H2,16,17,20)
InChIKeyKSDHJXQYAVEDKL-UHFFFAOYSA-N
XLogP2.74
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 52.74
H-Bond Donors ≤ 52
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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Related Compounds

1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
CID 2169111
N-{3-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propyl}-N'-cyclohexylurea
CID 17020521
1-[[4-Chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
CID 59833732
1-[[4-Chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
CID 59833758
1-[[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
CID 71053756
1-[[4-Chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
CID 71056352
1-[[4-Chloro-1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-methylurea
CID 117670317
2-[4-Chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 140140921
1-[[4-Chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-methylurea;ethane
CID 142843248
1-[[4-Chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea;ethane
CID 142843293
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanamine;ethane;propane
CID 142843305
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 153869832

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea (CID 19572870) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea is CCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The InChIKey is KSDHJXQYAVEDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N4S/c1-3-16-10(20)17-5-4-6-19-7(2)8(12)9(18-19)11(13,14)15/h3-6H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea has a molecular weight of 328.79 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea is sourced from PubChem (CID 19572870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).