[5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C20H13F3N2OS — CID 2824204

IUPAC[5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(-c2ccnn2C(=O)c2ccc(C(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C20H13F3N2OS/c1-12-15-4-2-3-5-17(15)27-18(12)16-10-11-24-25(16)19(26)13-6-8-14(9-7-13)20(21,22)23/h2-11H,1H3
InChIKeyIXCJAQTXYQISLY-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.78
Rot. Bonds2

About [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 2824204) has the molecular formula C20H13F3N2OS and a molecular weight of 386.40 g/mol. Its IUPAC name is [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID2824204
Molecular FormulaC20H13F3N2OS
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name[5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(-c2ccnn2C(=O)c2ccc(C(F)(F)F)cc2)sc2ccccc12
InChIInChI=1S/C20H13F3N2OS/c1-12-15-4-2-3-5-17(15)27-18(12)16-10-11-24-25(16)19(26)13-6-8-14(9-7-13)20(21,22)23/h2-11H,1H3
InChIKeyIXCJAQTXYQISLY-UHFFFAOYSA-N
XLogP5.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 2824204) is [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(-c2ccnn2C(=O)c2ccc(C(F)(F)F)cc2)sc2ccccc12.
What is the InChIKey of [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is IXCJAQTXYQISLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2OS/c1-12-15-4-2-3-5-17(15)27-18(12)16-10-11-24-25(16)19(26)13-6-8-14(9-7-13)20(21,22)23/h2-11H,1H3.
What are the key properties of [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 386.40 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methyl-1-benzothiophen-2-yl)pyrazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 2824204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).