ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate

C22H28N4O3 — CID 70882691

IUPACethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC(c2noc(-c3nn(CC)c4c3CCC(C)(C)C4)n2)=CC1
InChIInChI=1S/C22H28N4O3/c1-5-26-17-13-22(3,4)12-11-16(17)18(24-26)20-23-19(25-29-20)14-7-9-15(10-8-14)21(27)28-6-2/h7-9,15H,5-6,10-13H2,1-4H3
InChIKeyXYFUENKYGIZFAB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.99
Rot. Bonds5

About ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate

ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 70882691) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID70882691
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC(c2noc(-c3nn(CC)c4c3CCC(C)(C)C4)n2)=CC1
InChIInChI=1S/C22H28N4O3/c1-5-26-17-13-22(3,4)12-11-16(17)18(24-26)20-23-19(25-29-20)14-7-9-15(10-8-14)21(27)28-6-2/h7-9,15H,5-6,10-13H2,1-4H3
InChIKeyXYFUENKYGIZFAB-UHFFFAOYSA-N
XLogP3.99
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate with MolForge

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Related Compounds

methyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoate
CID 58559100
[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate
CID 91172238
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068
methyl 3-cyclopropyl-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 58559173
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]ethanamine
CID 46238839
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]ethanamine
CID 58559097
3-[3-ethyl-5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid
CID 46239443
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
CID 58559290
2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine
CID 58559227
5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazole
CID 58559179
3-[2,4-bis[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-5-(trifluoromethyl)phenyl]propan-1-amine
CID 67435470
ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate
CID 58559208

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate (CID 70882691) is ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC(c2noc(-c3nn(CC)c4c3CCC(C)(C)C4)n2)=CC1.
What is the InChIKey of ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is XYFUENKYGIZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-26-17-13-22(3,4)12-11-16(17)18(24-26)20-23-19(25-29-20)14-7-9-15(10-8-14)21(27)28-6-2/h7-9,15H,5-6,10-13H2,1-4H3.
What are the key properties of ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate?
ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 70882691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).