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

C12H18ClF3N4S — CID 17298131

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea
SMILESCCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C12H18ClF3N4S/c1-3-5-17-11(21)18-6-4-7-20-8(2)9(13)10(19-20)12(14,15)16/h3-7H2,1-2H3,(H2,17,18,21)
InChIKeyWBWSGBHOZJHMAX-UHFFFAOYSA-N
MW342.82 g/mol
LogP3.13
Rot. Bonds6

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

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea (PubChem CID 17298131) has the molecular formula C12H18ClF3N4S and a molecular weight of 342.82 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea
PubChem CID17298131
Molecular FormulaC12H18ClF3N4S
Molecular Weight342.82 g/mol
Exact Mass342.09
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea
SMILESCCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C12H18ClF3N4S/c1-3-5-17-11(21)18-6-4-7-20-8(2)9(13)10(19-20)12(14,15)16/h3-7H2,1-2H3,(H2,17,18,21)
InChIKeyWBWSGBHOZJHMAX-UHFFFAOYSA-N
XLogP3.13
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 53.13
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-propylthiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea (CID 17298131) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea is CCCNC(=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-propylthiourea?
The InChIKey is WBWSGBHOZJHMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3N4S/c1-3-5-17-11(21)18-6-4-7-20-8(2)9(13)10(19-20)12(14,15)16/h3-7H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea has a molecular weight of 342.82 g/mol, XLogP of 3.13, 6 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-propylthiourea is sourced from PubChem (CID 17298131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).