3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

C18H10F6N4O2S2 — CID 2821022

IUPAC3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESCn1nc(-c2ccc(C=C(C#N)S(=O)(=O)c3ccc(C(F)(F)F)cn3)s2)cc1C(F)(F)F
InChIInChI=1S/C18H10F6N4O2S2/c1-28-15(18(22,23)24)7-13(27-28)14-4-3-11(31-14)6-12(8-25)32(29,30)16-5-2-10(9-26-16)17(19,20)21/h2-7,9H,1H3
InChIKeyDBDXECQFAWOZJC-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.92
Rot. Bonds4

About 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile

3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (PubChem CID 2821022) has the molecular formula C18H10F6N4O2S2 and a molecular weight of 492.43 g/mol. Its IUPAC name is 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
PubChem CID2821022
Molecular FormulaC18H10F6N4O2S2
Molecular Weight492.43 g/mol
Exact Mass492.01
IUPAC Name3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
SMILESCn1nc(-c2ccc(C=C(C#N)S(=O)(=O)c3ccc(C(F)(F)F)cn3)s2)cc1C(F)(F)F
InChIInChI=1S/C18H10F6N4O2S2/c1-28-15(18(22,23)24)7-13(27-28)14-4-3-11(31-14)6-12(8-25)32(29,30)16-5-2-10(9-26-16)17(19,20)21/h2-7,9H,1H3
InChIKeyDBDXECQFAWOZJC-UHFFFAOYSA-N
XLogP4.92
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The IUPAC name of 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile (CID 2821022) is 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile.
What is the SMILES notation for 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The canonical SMILES for 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is Cn1nc(-c2ccc(C=C(C#N)S(=O)(=O)c3ccc(C(F)(F)F)cn3)s2)cc1C(F)(F)F.
What is the InChIKey of 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
The InChIKey is DBDXECQFAWOZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N4O2S2/c1-28-15(18(22,23)24)7-13(27-28)14-4-3-11(31-14)6-12(8-25)32(29,30)16-5-2-10(9-26-16)17(19,20)21/h2-7,9H,1H3.
What are the key properties of 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile?
3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile has a molecular weight of 492.43 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile is sourced from PubChem (CID 2821022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).