1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine

C13H11ClF3N3OS — CID 3808002

IUPAC1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
SMILESCON=Cc1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClF3N3OS/c1-20-12(22-9-5-3-8(14)4-6-9)10(7-18-21-2)11(19-20)13(15,16)17/h3-7H,1-2H3
InChIKeyTYESXVDRMQZDAU-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.22
Rot. Bonds4

About 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine

1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine (PubChem CID 3808002) has the molecular formula C13H11ClF3N3OS and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
PubChem CID3808002
Molecular FormulaC13H11ClF3N3OS
Molecular Weight349.77 g/mol
Exact Mass349.03
IUPAC Name1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
SMILESCON=Cc1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClF3N3OS/c1-20-12(22-9-5-3-8(14)4-6-9)10(7-18-21-2)11(19-20)13(15,16)17/h3-7H,1-2H3
InChIKeyTYESXVDRMQZDAU-UHFFFAOYSA-N
XLogP4.22
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde oxime
CID 9559825
N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 1473677
5-[(4-Chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2773830
5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1475847
(E)-{[1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}amino 2-chloroacetate
CID 9559827
5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde oxime
CID 9559828
N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 3758866
(Z)-N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 5914935
(Z)-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
CID 5928442
N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 1473682
5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1475829

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine?
The IUPAC name of 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine (CID 3808002) is 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine.
What is the SMILES notation for 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine?
The canonical SMILES for 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine is CON=Cc1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine?
The InChIKey is TYESXVDRMQZDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3OS/c1-20-12(22-9-5-3-8(14)4-6-9)10(7-18-21-2)11(19-20)13(15,16)17/h3-7H,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine?
1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine has a molecular weight of 349.77 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine is sourced from PubChem (CID 3808002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).