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

C13H12F3N3O2S — CID 71176946

IUPACmethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(N)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H12F3N3O2S/c1-19-11(9(17)10(18-19)13(14,15)16)22-8-6-4-3-5-7(8)12(20)21-2/h3-6H,17H2,1-2H3
InChIKeyQNFONVZYCQICGK-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.96
Rot. Bonds3

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

methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 71176946) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID71176946
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Namemethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(N)c(C(F)(F)F)nn1C
InChIInChI=1S/C13H12F3N3O2S/c1-19-11(9(17)10(18-19)13(14,15)16)22-8-6-4-3-5-7(8)12(20)21-2/h3-6H,17H2,1-2H3
InChIKeyQNFONVZYCQICGK-UHFFFAOYSA-N
XLogP2.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 71176946) is methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(N)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is QNFONVZYCQICGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-19-11(9(17)10(18-19)13(14,15)16)22-8-6-4-3-5-7(8)12(20)21-2/h3-6H,17H2,1-2H3.
What are the key properties of methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 331.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 71176946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).