1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea

C14H14ClF3N4OS — CID 21104975

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C14H14ClF3N4OS/c1-24-7-6-19-13(23)21-11-8-20-22(12(11)14(16,17)18)10-4-2-9(15)3-5-10/h2-5,8H,6-7H2,1H3,(H2,19,21,23)
InChIKeyREJAXVXCKYPDTH-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.03
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea (PubChem CID 21104975) has the molecular formula C14H14ClF3N4OS and a molecular weight of 378.81 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea
PubChem CID21104975
Molecular FormulaC14H14ClF3N4OS
Molecular Weight378.81 g/mol
Exact Mass378.05
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C14H14ClF3N4OS/c1-24-7-6-19-13(23)21-11-8-20-22(12(11)14(16,17)18)10-4-2-9(15)3-5-10/h2-5,8H,6-7H2,1H3,(H2,19,21,23)
InChIKeyREJAXVXCKYPDTH-UHFFFAOYSA-N
XLogP4.03
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea (CID 21104975) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea is CSCCNC(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea?
The InChIKey is REJAXVXCKYPDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4OS/c1-24-7-6-19-13(23)21-11-8-20-22(12(11)14(16,17)18)10-4-2-9(15)3-5-10/h2-5,8H,6-7H2,1H3,(H2,19,21,23).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea has a molecular weight of 378.81 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-methylsulfanylethyl)urea is sourced from PubChem (CID 21104975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).