3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole

C21H17N3 — CID 22978135

IUPAC3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole
SMILESCc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1
InChIInChI=1S/C21H17N3/c1-15-3-2-4-16(13-15)5-8-20-19-7-6-18(14-21(19)24-23-20)17-9-11-22-12-10-17/h2-14H,1H3,(H,23,24)/b8-5+
InChIKeyMMDDRHAWZGATAZ-VMPITWQZSA-N
MW311.39 g/mol
LogP5.10
Rot. Bonds3

About 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole

3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole (PubChem CID 22978135) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole
PubChem CID22978135
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole
SMILESCc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1
InChIInChI=1S/C21H17N3/c1-15-3-2-4-16(13-15)5-8-20-19-7-6-18(14-21(19)24-23-20)17-9-11-22-12-10-17/h2-14H,1H3,(H,23,24)/b8-5+
InChIKeyMMDDRHAWZGATAZ-VMPITWQZSA-N
XLogP5.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The IUPAC name of 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole (CID 22978135) is 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The canonical SMILES for 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole is Cc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1.
What is the InChIKey of 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole?
The InChIKey is MMDDRHAWZGATAZ-VMPITWQZSA-N. The full InChI is InChI=1S/C21H17N3/c1-15-3-2-4-16(13-15)5-8-20-19-7-6-18(14-21(19)24-23-20)17-9-11-22-12-10-17/h2-14H,1H3,(H,23,24)/b8-5+.
What are the key properties of 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole?
3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole has a molecular weight of 311.39 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-methylphenyl)ethenyl]-6-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 22978135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).