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

C19H14Cl2F3N3OS — CID 3758866

IUPACN-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCn1nc(C(F)(F)F)c(C=NOCc2ccc(Cl)cc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2F3N3OS/c1-27-18(29-15-8-6-14(21)7-9-15)16(17(26-27)19(22,23)24)10-25-28-11-12-2-4-13(20)5-3-12/h2-10H,11H2,1H3
InChIKeyBJRADCUETHOQMO-UHFFFAOYSA-N
MW460.31 g/mol
LogP6.45
Rot. Bonds6

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

N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (PubChem CID 3758866) has the molecular formula C19H14Cl2F3N3OS and a molecular weight of 460.31 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
PubChem CID3758866
Molecular FormulaC19H14Cl2F3N3OS
Molecular Weight460.31 g/mol
Exact Mass459.02
IUPAC NameN-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCn1nc(C(F)(F)F)c(C=NOCc2ccc(Cl)cc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2F3N3OS/c1-27-18(29-15-8-6-14(21)7-9-15)16(17(26-27)19(22,23)24)10-25-28-11-12-2-4-13(20)5-3-12/h2-10H,11H2,1H3
InChIKeyBJRADCUETHOQMO-UHFFFAOYSA-N
XLogP6.45
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.31
LogP ≤ 56.45
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The IUPAC name of N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (CID 3758866) is N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.
What is the SMILES notation for N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The canonical SMILES for N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is Cn1nc(C(F)(F)F)c(C=NOCc2ccc(Cl)cc2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The InChIKey is BJRADCUETHOQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3OS/c1-27-18(29-15-8-6-14(21)7-9-15)16(17(26-27)19(22,23)24)10-25-28-11-12-2-4-13(20)5-3-12/h2-10H,11H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine has a molecular weight of 460.31 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methoxy]-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is sourced from PubChem (CID 3758866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).