ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate

C20H20N2O2 — CID 163472761

IUPACethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(C)cc3C)c2c1
InChIInChI=1S/C20H20N2O2/c1-4-24-20(23)16-8-10-19-17(12-16)18(21-22-19)9-7-15-6-5-13(2)11-14(15)3/h5-12H,4H2,1-3H3,(H,21,22)/b9-7+
InChIKeyBXXKYNQBKURXPQ-VQHVLOKHSA-N
MW320.39 g/mol
LogP4.53
Rot. Bonds4

About ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate

ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate (PubChem CID 163472761) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate
PubChem CID163472761
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Nameethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate
SMILESCCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(C)cc3C)c2c1
InChIInChI=1S/C20H20N2O2/c1-4-24-20(23)16-8-10-19-17(12-16)18(21-22-19)9-7-15-6-5-13(2)11-14(15)3/h5-12H,4H2,1-3H3,(H,21,22)/b9-7+
InChIKeyBXXKYNQBKURXPQ-VQHVLOKHSA-N
XLogP4.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-chloro-2H-indazole-6-carboxylate
CID 131699852
ethyl 4-oxo-3H-quinazoline-6-carboxylate
CID 135742218
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 2-(2-methoxy-5-methylphenyl)-4-oxo-3H-quinazoline-6-carboxylate
CID 135964784
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381782
triiodo-[(E)-2-(5-methyl-2H-indazol-3-yl)ethenyl]-λ4-sulfane
CID 145256669
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(4-methylphenyl)quinoxaline-6-carboxylate
CID 175538196
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656703

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate?
The IUPAC name of ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate (CID 163472761) is ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate is CCOC(=O)c1ccc2n[nH]c(/C=C/c3ccc(C)cc3C)c2c1.
What is the InChIKey of ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate?
The InChIKey is BXXKYNQBKURXPQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-4-24-20(23)16-8-10-19-17(12-16)18(21-22-19)9-7-15-6-5-13(2)11-14(15)3/h5-12H,4H2,1-3H3,(H,21,22)/b9-7+.
What are the key properties of ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate?
ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2H-indazole-5-carboxylate is sourced from PubChem (CID 163472761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).