4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile

C16H10F3N5 — CID 67085298

IUPAC4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc3[nH]ncc3c2)C(C#N)=C(C(F)(F)F)N1
InChIInChI=1S/C16H10F3N5/c1-8-11(5-20)14(12(6-21)15(23-8)16(17,18)19)9-2-3-13-10(4-9)7-22-24-13/h2-4,7,14,23H,1H3,(H,22,24)
InChIKeyPDMGTSVIIWGIAY-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.39
Rot. Bonds1

About 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile

4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 67085298) has the molecular formula C16H10F3N5 and a molecular weight of 329.29 g/mol. Its IUPAC name is 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID67085298
Molecular FormulaC16H10F3N5
Molecular Weight329.29 g/mol
Exact Mass329.09
IUPAC Name4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2ccc3[nH]ncc3c2)C(C#N)=C(C(F)(F)F)N1
InChIInChI=1S/C16H10F3N5/c1-8-11(5-20)14(12(6-21)15(23-8)16(17,18)19)9-2-3-13-10(4-9)7-22-24-13/h2-4,7,14,23H,1H3,(H,22,24)
InChIKeyPDMGTSVIIWGIAY-UHFFFAOYSA-N
XLogP3.39
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile (CID 67085298) is 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(c2ccc3[nH]ncc3c2)C(C#N)=C(C(F)(F)F)N1.
What is the InChIKey of 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is PDMGTSVIIWGIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5/c1-8-11(5-20)14(12(6-21)15(23-8)16(17,18)19)9-2-3-13-10(4-9)7-22-24-13/h2-4,7,14,23H,1H3,(H,22,24).
What are the key properties of 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile?
4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 329.29 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-5-yl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 67085298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).