1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

C17H24ClF3N6S — CID 19572895

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)n1
InChIInChI=1S/C17H24ClF3N6S/c1-11-10-12(2)26(24-11)8-4-6-22-16(28)23-7-5-9-27-13(3)14(18)15(25-27)17(19,20)21/h10H,4-9H2,1-3H3,(H2,22,23,28)
InChIKeyLLGROWOWKNSZOP-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.62
Rot. Bonds8

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

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19572895) has the molecular formula C17H24ClF3N6S and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID19572895
Molecular FormulaC17H24ClF3N6S
Molecular Weight436.94 g/mol
Exact Mass436.14
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)n1
InChIInChI=1S/C17H24ClF3N6S/c1-11-10-12(2)26(24-11)8-4-6-22-16(28)23-7-5-9-27-13(3)14(18)15(25-27)17(19,20)21/h10H,4-9H2,1-3H3,(H2,22,23,28)
InChIKeyLLGROWOWKNSZOP-UHFFFAOYSA-N
XLogP3.62
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.62
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-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19572895) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)n1.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is LLGROWOWKNSZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF3N6S/c1-11-10-12(2)26(24-11)8-4-6-22-16(28)23-7-5-9-27-13(3)14(18)15(25-27)17(19,20)21/h10H,4-9H2,1-3H3,(H2,22,23,28).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 436.94 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19572895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).