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

C15H20ClF3N6S — CID 19572883

IUPAC1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cn1
InChIInChI=1S/C15H20ClF3N6S/c1-3-24-9-11(8-22-24)7-21-14(26)20-5-4-6-25-10(2)12(16)13(23-25)15(17,18)19/h8-9H,3-7H2,1-2H3,(H2,20,21,26)
InChIKeyCKRQFBPZTHAQBH-UHFFFAOYSA-N
MW408.88 g/mol
LogP3.13
Rot. Bonds7

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

1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19572883) has the molecular formula C15H20ClF3N6S and a molecular weight of 408.88 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
PubChem CID19572883
Molecular FormulaC15H20ClF3N6S
Molecular Weight408.88 g/mol
Exact Mass408.11
IUPAC Name1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cn1
InChIInChI=1S/C15H20ClF3N6S/c1-3-24-9-11(8-22-24)7-21-14(26)20-5-4-6-25-10(2)12(16)13(23-25)15(17,18)19/h8-9H,3-7H2,1-2H3,(H2,20,21,26)
InChIKeyCKRQFBPZTHAQBH-UHFFFAOYSA-N
XLogP3.13
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.13
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-ethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (CID 19572883) is 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)c(Cl)c2C)cn1.
What is the InChIKey of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is CKRQFBPZTHAQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N6S/c1-3-24-9-11(8-22-24)7-21-14(26)20-5-4-6-25-10(2)12(16)13(23-25)15(17,18)19/h8-9H,3-7H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
1-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 408.88 g/mol, XLogP of 3.13, 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-ethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19572883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).