1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine

C13H10F3N3S — CID 115109543

IUPAC1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine
SMILESCn1ncc(N)c1-c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C13H10F3N3S/c1-19-12(9(17)6-18-19)11-4-7-2-3-8(13(14,15)16)5-10(7)20-11/h2-6H,17H2,1H3
InChIKeyLNEGIBSFKXPCSG-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.90
Rot. Bonds1

About 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine

1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine (PubChem CID 115109543) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine.

Molecular Properties

Compound Name1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine
PubChem CID115109543
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine
SMILESCn1ncc(N)c1-c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C13H10F3N3S/c1-19-12(9(17)6-18-19)11-4-7-2-3-8(13(14,15)16)5-10(7)20-11/h2-6H,17H2,1H3
InChIKeyLNEGIBSFKXPCSG-UHFFFAOYSA-N
XLogP3.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(trifluoromethyl)-1-benzothiophene
CID 20759987
5-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazol-3-amine
CID 115109928
2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene
CID 58431320
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid
CID 115109546
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109861
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid
CID 115109545
1-methyl-5-(6-methyl-1-benzothiophen-2-yl)pyrazol-3-amine
CID 115109869
2-(3-methylbut-2-en-2-yl)-6-(trifluoromethyl)-1-benzothiophene
CID 139493187
N-(4-amino-1-methylpyrazol-5-yl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81105063
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437
4-[2-chloro-4-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117441268

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine?
The IUPAC name of 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine (CID 115109543) is 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine.
What is the SMILES notation for 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine?
The canonical SMILES for 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine is Cn1ncc(N)c1-c1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine?
The InChIKey is LNEGIBSFKXPCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c1-19-12(9(17)6-18-19)11-4-7-2-3-8(13(14,15)16)5-10(7)20-11/h2-6H,17H2,1H3.
What are the key properties of 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine?
1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine has a molecular weight of 297.31 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrazol-4-amine is sourced from PubChem (CID 115109543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).