4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C24H21F3N4OS — CID 166490978

IUPAC4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESC=CC(=O)N1Cc2sc(C#N)c(C)c2C(c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1
InChIInChI=1S/C24H21F3N4OS/c1-4-21(32)30-11-17(22-14(3)19(10-28)33-20(22)13-30)15-8-6-7-9-16(15)18-12-31(5-2)29-23(18)24(25,26)27/h4,6-9,12,17H,1,5,11,13H2,2-3H3
InChIKeyZSLNTFIOAIIATI-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.49
Rot. Bonds4

About 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166490978) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166490978
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESC=CC(=O)N1Cc2sc(C#N)c(C)c2C(c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1
InChIInChI=1S/C24H21F3N4OS/c1-4-21(32)30-11-17(22-14(3)19(10-28)33-20(22)13-30)15-8-6-7-9-16(15)18-12-31(5-2)29-23(18)24(25,26)27/h4,6-9,12,17H,1,5,11,13H2,2-3H3
InChIKeyZSLNTFIOAIIATI-UHFFFAOYSA-N
XLogP5.49
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166490978) is 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is C=CC(=O)N1Cc2sc(C#N)c(C)c2C(c2ccccc2-c2cn(CC)nc2C(F)(F)F)C1.
What is the InChIKey of 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is ZSLNTFIOAIIATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-4-21(32)30-11-17(22-14(3)19(10-28)33-20(22)13-30)15-8-6-7-9-16(15)18-12-31(5-2)29-23(18)24(25,26)27/h4,6-9,12,17H,1,5,11,13H2,2-3H3.
What are the key properties of 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 470.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166490978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).