1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea

C12H16ClF3N4S — CID 17297853

IUPAC1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea
SMILESCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C12H16ClF3N4S/c1-17-11(21)18-5-2-6-20-9(7-3-4-7)8(13)10(19-20)12(14,15)16/h7H,2-6H2,1H3,(H2,17,18,21)
InChIKeyQGSQELIFDJSKKZ-UHFFFAOYSA-N
MW340.80 g/mol
LogP2.92
Rot. Bonds5

About 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea (PubChem CID 17297853) has the molecular formula C12H16ClF3N4S and a molecular weight of 340.80 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea
PubChem CID17297853
Molecular FormulaC12H16ClF3N4S
Molecular Weight340.80 g/mol
Exact Mass340.07
IUPAC Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea
SMILESCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C12H16ClF3N4S/c1-17-11(21)18-5-2-6-20-9(7-3-4-7)8(13)10(19-20)12(14,15)16/h7H,2-6H2,1H3,(H2,17,18,21)
InChIKeyQGSQELIFDJSKKZ-UHFFFAOYSA-N
XLogP2.92
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea?
The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea (CID 17297853) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea?
The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea is CNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea?
The InChIKey is QGSQELIFDJSKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4S/c1-17-11(21)18-5-2-6-20-9(7-3-4-7)8(13)10(19-20)12(14,15)16/h7H,2-6H2,1H3,(H2,17,18,21).
What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea?
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea has a molecular weight of 340.80 g/mol, XLogP of 2.92, 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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methylthiourea is sourced from PubChem (CID 17297853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).