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

C16H22ClF3N6S — CID 19572884

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)c(C)n1
InChIInChI=1S/C16H22ClF3N6S/c1-4-25-9-12(10(2)23-25)8-22-15(27)21-6-5-7-26-11(3)13(17)14(24-26)16(18,19)20/h9H,4-8H2,1-3H3,(H2,21,22,27)
InChIKeyDMMAYAJEVUTGLX-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.44
Rot. Bonds7

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

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19572884) has the molecular formula C16H22ClF3N6S and a molecular weight of 422.91 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19572884
Molecular FormulaC16H22ClF3N6S
Molecular Weight422.91 g/mol
Exact Mass422.13
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)c(C)n1
InChIInChI=1S/C16H22ClF3N6S/c1-4-25-9-12(10(2)23-25)8-22-15(27)21-6-5-7-26-11(3)13(17)14(24-26)16(18,19)20/h9H,4-8H2,1-3H3,(H2,21,22,27)
InChIKeyDMMAYAJEVUTGLX-UHFFFAOYSA-N
XLogP3.44
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.44
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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19572884) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)c(C)n1.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is DMMAYAJEVUTGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N6S/c1-4-25-9-12(10(2)23-25)8-22-15(27)21-6-5-7-26-11(3)13(17)14(24-26)16(18,19)20/h9H,4-8H2,1-3H3,(H2,21,22,27).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 422.91 g/mol, XLogP of 3.44, 7 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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19572884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).