4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile

C21H16FN5S — CID 73331907

IUPAC4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCCc1[nH]nc2cc(C3C(C#N)=C(C)NC(c4ccc(F)cc4)=C3C#N)sc12
InChIInChI=1S/C21H16FN5S/c1-3-16-21-17(27-26-16)8-18(28-21)19-14(9-23)11(2)25-20(15(19)10-24)12-4-6-13(22)7-5-12/h4-8,19,25H,3H2,1-2H3,(H,26,27)
InChIKeyJFLBFUIGBZVXNV-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.75
Rot. Bonds3

About 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile

4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 73331907) has the molecular formula C21H16FN5S and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID73331907
Molecular FormulaC21H16FN5S
Molecular Weight389.46 g/mol
Exact Mass389.11
IUPAC Name4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCCc1[nH]nc2cc(C3C(C#N)=C(C)NC(c4ccc(F)cc4)=C3C#N)sc12
InChIInChI=1S/C21H16FN5S/c1-3-16-21-17(27-26-16)8-18(28-21)19-14(9-23)11(2)25-20(15(19)10-24)12-4-6-13(22)7-5-12/h4-8,19,25H,3H2,1-2H3,(H,26,27)
InChIKeyJFLBFUIGBZVXNV-UHFFFAOYSA-N
XLogP4.75
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 73331907) is 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile is CCc1[nH]nc2cc(C3C(C#N)=C(C)NC(c4ccc(F)cc4)=C3C#N)sc12.
What is the InChIKey of 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is JFLBFUIGBZVXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5S/c1-3-16-21-17(27-26-16)8-18(28-21)19-14(9-23)11(2)25-20(15(19)10-24)12-4-6-13(22)7-5-12/h4-8,19,25H,3H2,1-2H3,(H,26,27).
What are the key properties of 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2H-thieno[3,2-c]pyrazol-5-yl)-2-(4-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 73331907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).