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

C13H11ClF3N3OS — CID 1473677

IUPACN-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1nc(C(F)(F)F)c(C=NO)c1SCc1ccccc1Cl
InChIInChI=1S/C13H11ClF3N3OS/c1-20-12(22-7-8-4-2-3-5-10(8)14)9(6-18-21)11(19-20)13(15,16)17/h2-6,21H,7H2,1H3
InChIKeyHWIUCKJBBBFNGG-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.19
Rot. Bonds4

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

N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 1473677) has the molecular formula C13H11ClF3N3OS and a molecular weight of 349.77 g/mol. Its IUPAC name is N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID1473677
Molecular FormulaC13H11ClF3N3OS
Molecular Weight349.77 g/mol
Exact Mass349.03
IUPAC NameN-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1nc(C(F)(F)F)c(C=NO)c1SCc1ccccc1Cl
InChIInChI=1S/C13H11ClF3N3OS/c1-20-12(22-7-8-4-2-3-5-10(8)14)9(6-18-21)11(19-20)13(15,16)17/h2-6,21H,7H2,1H3
InChIKeyHWIUCKJBBBFNGG-UHFFFAOYSA-N
XLogP4.19
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (CID 1473677) is N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is Cn1nc(C(F)(F)F)c(C=NO)c1SCc1ccccc1Cl.
What is the InChIKey of N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is HWIUCKJBBBFNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3OS/c1-20-12(22-7-8-4-2-3-5-10(8)14)9(6-18-21)11(19-20)13(15,16)17/h2-6,21H,7H2,1H3.
What are the key properties of N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 349.77 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 1473677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).