3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid

C24H30N4O5 — CID 67419911

IUPAC3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid
SMILESCCn1nc(-c2noc(-c3cc(OC)c(CCC(=O)O)c(OC)c3)n2)c2c1CC(C)(C)CC2
InChIInChI=1S/C24H30N4O5/c1-6-28-17-13-24(2,3)10-9-15(17)21(26-28)22-25-23(33-27-22)14-11-18(31-4)16(7-8-20(29)30)19(12-14)32-5/h11-12H,6-10,13H2,1-5H3,(H,29,30)
InChIKeyPJEUSTBOJMWGKY-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.17
Rot. Bonds8

About 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid

3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid (PubChem CID 67419911) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid
PubChem CID67419911
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid
SMILESCCn1nc(-c2noc(-c3cc(OC)c(CCC(=O)O)c(OC)c3)n2)c2c1CC(C)(C)CC2
InChIInChI=1S/C24H30N4O5/c1-6-28-17-13-24(2,3)10-9-15(17)21(26-28)22-25-23(33-27-22)14-11-18(31-4)16(7-8-20(29)30)19(12-14)32-5/h11-12H,6-10,13H2,1-5H3,(H,29,30)
InChIKeyPJEUSTBOJMWGKY-UHFFFAOYSA-N
XLogP4.17
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoic acid
CID 58559218
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
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
tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate
CID 141267823
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
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
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
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
4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
CID 91431191
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid (CID 67419911) is 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid is CCn1nc(-c2noc(-c3cc(OC)c(CCC(=O)O)c(OC)c3)n2)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid?
The InChIKey is PJEUSTBOJMWGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-6-28-17-13-24(2,3)10-9-15(17)21(26-28)22-25-23(33-27-22)14-11-18(31-4)16(7-8-20(29)30)19(12-14)32-5/h11-12H,6-10,13H2,1-5H3,(H,29,30).
What are the key properties of 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid?
3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 67419911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).