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

C17H23F3N6S — CID 19334342

IUPAC1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cn1
InChIInChI=1S/C17H23F3N6S/c1-2-25-11-12(10-23-25)9-22-16(27)21-6-3-7-26-14(13-4-5-13)8-15(24-26)17(18,19)20/h8,10-11,13H,2-7,9H2,1H3,(H2,21,22,27)
InChIKeySIDFBNSNJTWKFC-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.05
Rot. Bonds8

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

1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19334342) has the molecular formula C17H23F3N6S and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
PubChem CID19334342
Molecular FormulaC17H23F3N6S
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cn1
InChIInChI=1S/C17H23F3N6S/c1-2-25-11-12(10-23-25)9-22-16(27)21-6-3-7-26-14(13-4-5-13)8-15(24-26)17(18,19)20/h8,10-11,13H,2-7,9H2,1H3,(H2,21,22,27)
InChIKeySIDFBNSNJTWKFC-UHFFFAOYSA-N
XLogP3.05
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.05
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'}

Analyze 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (CID 19334342) is 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C2CC2)cn1.
What is the InChIKey of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is SIDFBNSNJTWKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6S/c1-2-25-11-12(10-23-25)9-22-16(27)21-6-3-7-26-14(13-4-5-13)8-15(24-26)17(18,19)20/h8,10-11,13H,2-7,9H2,1H3,(H2,21,22,27).
What are the key properties of 1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 400.47 g/mol, XLogP of 3.05, 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-ethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19334342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).