2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile

C17H15N5O2S — CID 91470733

IUPAC2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=NC(C)=C(C#N)C(c2ccc3n[nH]c(S(C)(=O)=O)c3c2)C1C#N
InChIInChI=1S/C17H15N5O2S/c1-9-13(7-18)16(14(8-19)10(2)20-9)11-4-5-15-12(6-11)17(22-21-15)25(3,23)24/h4-6,13,16H,1-3H3,(H,21,22)
InChIKeyRAUATPXDWZQJTH-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.46
Rot. Bonds2

About 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile

2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 91470733) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID91470733
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=NC(C)=C(C#N)C(c2ccc3n[nH]c(S(C)(=O)=O)c3c2)C1C#N
InChIInChI=1S/C17H15N5O2S/c1-9-13(7-18)16(14(8-19)10(2)20-9)11-4-5-15-12(6-11)17(22-21-15)25(3,23)24/h4-6,13,16H,1-3H3,(H,21,22)
InChIKeyRAUATPXDWZQJTH-UHFFFAOYSA-N
XLogP2.46
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile (CID 91470733) is 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile is CC1=NC(C)=C(C#N)C(c2ccc3n[nH]c(S(C)(=O)=O)c3c2)C1C#N.
What is the InChIKey of 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is RAUATPXDWZQJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-9-13(7-18)16(14(8-19)10(2)20-9)11-4-5-15-12(6-11)17(22-21-15)25(3,23)24/h4-6,13,16H,1-3H3,(H,21,22).
What are the key properties of 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile?
2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 353.41 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-methylsulfonyl-2H-indazol-5-yl)-3,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 91470733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).