1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea

C18H25F3N6S — CID 19334343

IUPAC1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)c(C)n1
InChIInChI=1S/C18H25F3N6S/c1-3-26-11-14(12(2)24-26)10-23-17(28)22-7-4-8-27-15(13-5-6-13)9-16(25-27)18(19,20)21/h9,11,13H,3-8,10H2,1-2H3,(H2,22,23,28)
InChIKeyHARWOIBMUUFBTM-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.36
Rot. Bonds8

About 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19334343) has the molecular formula C18H25F3N6S and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19334343
Molecular FormulaC18H25F3N6S
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)c(C)n1
InChIInChI=1S/C18H25F3N6S/c1-3-26-11-14(12(2)24-26)10-23-17(28)22-7-4-8-27-15(13-5-6-13)9-16(25-27)18(19,20)21/h9,11,13H,3-8,10H2,1-2H3,(H2,22,23,28)
InChIKeyHARWOIBMUUFBTM-UHFFFAOYSA-N
XLogP3.36
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19334343) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)c(C)n1.
What is the InChIKey of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is HARWOIBMUUFBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6S/c1-3-26-11-14(12(2)24-26)10-23-17(28)22-7-4-8-27-15(13-5-6-13)9-16(25-27)18(19,20)21/h9,11,13H,3-8,10H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 414.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19334343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).