[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine

C13H11ClF3N3S — CID 89344356

IUPAC[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILES[H]/N=C/c1c(C(F)(F)F)nn(C)c1SCc1ccccc1Cl
InChIInChI=1S/C13H11ClF3N3S/c1-20-12(9(6-18)11(19-20)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6,18H,7H2,1H3/b18-6+
InChIKeyFYYURTQUPIPZPN-NGYBGAFCSA-N
MW333.77 g/mol
LogP4.38
Rot. Bonds4

About [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine

[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (PubChem CID 89344356) has the molecular formula C13H11ClF3N3S and a molecular weight of 333.77 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.

Molecular Properties

Compound Name[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
PubChem CID89344356
Molecular FormulaC13H11ClF3N3S
Molecular Weight333.77 g/mol
Exact Mass333.03
IUPAC Name[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILES[H]/N=C/c1c(C(F)(F)F)nn(C)c1SCc1ccccc1Cl
InChIInChI=1S/C13H11ClF3N3S/c1-20-12(9(6-18)11(19-20)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6,18H,7H2,1H3/b18-6+
InChIKeyFYYURTQUPIPZPN-NGYBGAFCSA-N
XLogP4.38
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-{5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}-N-hydroxymethanimine
CID 9559823
5-((5-(2-chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one
CID 44432462
N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 1473677
2F-417S
CID 2773471
5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde oxime
CID 9559828
[[5-[(2-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate
CID 1473703
1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
CID 3808002
(Z)-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
CID 5928442
N-{[5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}-N-[(cyclopropylcarbonyl)oxy]amine
CID 9619285
5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1475829
(E)-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylidene]amino 2,2-dichloroacetate
CID 9633608
4-Benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 10224669

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The IUPAC name of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (CID 89344356) is [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.
What is the SMILES notation for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The canonical SMILES for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is [H]/N=C/c1c(C(F)(F)F)nn(C)c1SCc1ccccc1Cl.
What is the InChIKey of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The InChIKey is FYYURTQUPIPZPN-NGYBGAFCSA-N. The full InChI is InChI=1S/C13H11ClF3N3S/c1-20-12(9(6-18)11(19-20)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6,18H,7H2,1H3/b18-6+.
What are the key properties of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine has a molecular weight of 333.77 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is sourced from PubChem (CID 89344356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).