1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea

C14H20ClF3N4OS — CID 19334471

IUPAC1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C14H20ClF3N4OS/c1-23-8-6-20-13(24)19-5-2-7-22-11(9-3-4-9)10(15)12(21-22)14(16,17)18/h9H,2-8H2,1H3,(H2,19,20,24)
InChIKeyZBAJJGNKRSSIKV-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.93
Rot. Bonds8

About 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea (PubChem CID 19334471) has the molecular formula C14H20ClF3N4OS and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
PubChem CID19334471
Molecular FormulaC14H20ClF3N4OS
Molecular Weight384.86 g/mol
Exact Mass384.10
IUPAC Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C14H20ClF3N4OS/c1-23-8-6-20-13(24)19-5-2-7-22-11(9-3-4-9)10(15)12(21-22)14(16,17)18/h9H,2-8H2,1H3,(H2,19,20,24)
InChIKeyZBAJJGNKRSSIKV-UHFFFAOYSA-N
XLogP2.93
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea (CID 19334471) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea is COCCNC(=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-(2-methoxyethyl)thiourea?
The InChIKey is ZBAJJGNKRSSIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N4OS/c1-23-8-6-20-13(24)19-5-2-7-22-11(9-3-4-9)10(15)12(21-22)14(16,17)18/h9H,2-8H2,1H3,(H2,19,20,24).
What are the key properties of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea?
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 384.86 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19334471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).