[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate

C19H14F3N3O2S — CID 1473683

IUPAC[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C19H14F3N3O2S/c1-25-17(28-14-10-6-3-7-11-14)15(16(24-25)19(20,21)22)12-23-27-18(26)13-8-4-2-5-9-13/h2-12H,1H3
InChIKeyLCNPYUIMQOMULU-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.78
Rot. Bonds5

About [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate

[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate (PubChem CID 1473683) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate.

Molecular Properties

Compound Name[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
PubChem CID1473683
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
SMILESCn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1Sc1ccccc1
InChIInChI=1S/C19H14F3N3O2S/c1-25-17(28-14-10-6-3-7-11-14)15(16(24-25)19(20,21)22)12-23-27-18(26)13-8-4-2-5-9-13/h2-12H,1H3
InChIKeyLCNPYUIMQOMULU-UHFFFAOYSA-N
XLogP4.78
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The IUPAC name of [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate (CID 1473683) is [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate.
What is the SMILES notation for [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The canonical SMILES for [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate is Cn1nc(C(F)(F)F)c(C=NOC(=O)c2ccccc2)c1Sc1ccccc1.
What is the InChIKey of [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
The InChIKey is LCNPYUIMQOMULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c1-25-17(28-14-10-6-3-7-11-14)15(16(24-25)19(20,21)22)12-23-27-18(26)13-8-4-2-5-9-13/h2-12H,1H3.
What are the key properties of [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate?
[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate has a molecular weight of 405.40 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate is sourced from PubChem (CID 1473683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).