methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate

C14H10F3N3O2S — CID 1475822

IUPACmethyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H10F3N3O2S/c1-20-12(9(7-18)11(19-20)14(15,16)17)23-10-6-4-3-5-8(10)13(21)22-2/h3-6H,1-2H3
InChIKeyDRYZGOWKERBFHV-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.25
Rot. Bonds3

About methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate

methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 1475822) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID1475822
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Namemethyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H10F3N3O2S/c1-20-12(9(7-18)11(19-20)14(15,16)17)23-10-6-4-3-5-8(10)13(21)22-2/h3-6H,1-2H3
InChIKeyDRYZGOWKERBFHV-UHFFFAOYSA-N
XLogP3.25
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-{[4-{[(benzoyloxy)imino]methyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9619287
methyl 2-{[4-({[(4-chlorobenzyl)oxy]imino}methyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9630410
Methyl 2-[4-(benzoyloxyiminomethyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
CID 1475788
methyl 2-{[4-[(methoxyimino)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9610826
methyl 2-{[4-cyano-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfonyl}benzenecarboxylate
CID 1478621
methyl 2-{[4-[(hydroxyimino)methyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 9559865
Methyl 2-[4-[(4-chlorophenyl)methoxyiminomethyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
CID 3669977
(1-methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl 4-fluorobenzenecarboxylate
CID 4317418
[[1-Methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 1473683
Methyl 2-[4-(methoxyiminomethyl)-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanylbenzoate
CID 5177928
[(Z)-[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] benzoate
CID 5523804
Methyl 2-{[4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate
CID 2775411

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 1475822) is methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C#N)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is DRYZGOWKERBFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-20-12(9(7-18)11(19-20)14(15,16)17)23-10-6-4-3-5-8(10)13(21)22-2/h3-6H,1-2H3.
What are the key properties of methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 341.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 1475822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).