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

C22H29N5O — CID 58559227

IUPAC2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine
SMILESCCn1nc(-c2noc(-c3ccc(CCN)cc3C)n2)c2c1CC(C)(C)CC2
InChIInChI=1S/C22H29N5O/c1-5-27-18-13-22(3,4)10-8-17(18)19(25-27)20-24-21(28-26-20)16-7-6-15(9-11-23)12-14(16)2/h6-7,12H,5,8-11,13,23H2,1-4H3
InChIKeyVGKRNYREOFUMQV-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.94
Rot. Bonds5

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

2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine (PubChem CID 58559227) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine
PubChem CID58559227
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine
SMILESCCn1nc(-c2noc(-c3ccc(CCN)cc3C)n2)c2c1CC(C)(C)CC2
InChIInChI=1S/C22H29N5O/c1-5-27-18-13-22(3,4)10-8-17(18)19(25-27)20-24-21(28-26-20)16-7-6-15(9-11-23)12-14(16)2/h6-7,12H,5,8-11,13,23H2,1-4H3
InChIKeyVGKRNYREOFUMQV-UHFFFAOYSA-N
XLogP3.94
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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-[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
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
tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate
CID 141267757
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine?
The IUPAC name of 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) is 2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine is CCn1nc(-c2noc(-c3ccc(CCN)cc3C)n2)c2c1CC(C)(C)CC2.
What is the InChIKey of 2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine?
The InChIKey is VGKRNYREOFUMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-5-27-18-13-22(3,4)10-8-17(18)19(25-27)20-24-21(28-26-20)16-7-6-15(9-11-23)12-14(16)2/h6-7,12H,5,8-11,13,23H2,1-4H3.
What are the key properties of 2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine?
2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine has a molecular weight of 379.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine is sourced from PubChem (CID 58559227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).