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

C16H10F3N5 — CID 123241624

IUPAC4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)NC(C(F)(F)F)=C(C#N)C1c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H10F3N5/c1-8-14(21-2)13(11(6-20)15(23-8)16(17,18)19)9-3-4-12-10(5-9)7-22-24-12/h3-5,7,13,23H,1H3,(H,22,24)
InChIKeyMHZXZSXVLFQMDX-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.74
Rot. Bonds1

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

4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 123241624) has the molecular formula C16H10F3N5 and a molecular weight of 329.29 g/mol. Its IUPAC name is 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID123241624
Molecular FormulaC16H10F3N5
Molecular Weight329.29 g/mol
Exact Mass329.09
IUPAC Name4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
SMILES[C-]#[N+]C1=C(C)NC(C(F)(F)F)=C(C#N)C1c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H10F3N5/c1-8-14(21-2)13(11(6-20)15(23-8)16(17,18)19)9-3-4-12-10(5-9)7-22-24-12/h3-5,7,13,23H,1H3,(H,22,24)
InChIKeyMHZXZSXVLFQMDX-UHFFFAOYSA-N
XLogP3.74
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile (CID 123241624) is 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C)NC(C(F)(F)F)=C(C#N)C1c1ccc2[nH]ncc2c1.
What is the InChIKey of 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is MHZXZSXVLFQMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5/c1-8-14(21-2)13(11(6-20)15(23-8)16(17,18)19)9-3-4-12-10(5-9)7-22-24-12/h3-5,7,13,23H,1H3,(H,22,24).
What are the key properties of 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?
4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 329.29 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-5-yl)-5-isocyano-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 123241624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).