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

C17H10F3N3O2S — CID 2821027

IUPAC2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile
SMILESCn1nc(-c2ccc(C=C(C#N)C(=O)c3ccco3)s2)cc1C(F)(F)F
InChIInChI=1S/C17H10F3N3O2S/c1-23-15(17(18,19)20)8-12(22-23)14-5-4-11(26-14)7-10(9-21)16(24)13-3-2-6-25-13/h2-8H,1H3
InChIKeyOGANBEBFZJQCML-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.55
Rot. Bonds4

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

2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile (PubChem CID 2821027) has the molecular formula C17H10F3N3O2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile
PubChem CID2821027
Molecular FormulaC17H10F3N3O2S
Molecular Weight377.35 g/mol
Exact Mass377.04
IUPAC Name2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile
SMILESCn1nc(-c2ccc(C=C(C#N)C(=O)c3ccco3)s2)cc1C(F)(F)F
InChIInChI=1S/C17H10F3N3O2S/c1-23-15(17(18,19)20)8-12(22-23)14-5-4-11(26-14)7-10(9-21)16(24)13-3-2-6-25-13/h2-8H,1H3
InChIKeyOGANBEBFZJQCML-UHFFFAOYSA-N
XLogP4.55
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile (CID 2821027) is 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile is Cn1nc(-c2ccc(C=C(C#N)C(=O)c3ccco3)s2)cc1C(F)(F)F.
What is the InChIKey of 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile?
The InChIKey is OGANBEBFZJQCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O2S/c1-23-15(17(18,19)20)8-12(22-23)14-5-4-11(26-14)7-10(9-21)16(24)13-3-2-6-25-13/h2-8H,1H3.
What are the key properties of 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile?
2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile has a molecular weight of 377.35 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2821027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).