1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid

C26H30N6O3 — CID 53386359

IUPAC1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCn1cc(C(=O)O)cn1
InChIInChI=1S/C26H30N6O3/c1-15-10-17(11-16(2)19(15)7-9-32-14-18(13-27-32)25(33)34)23-28-24(35-30-23)22-20-6-8-26(3,4)12-21(20)31(5)29-22/h10-11,13-14H,6-9,12H2,1-5H3,(H,33,34)
InChIKeyQZXSPGJKUOTXFA-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.41
Rot. Bonds6

About 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid

1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid (PubChem CID 53386359) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid
PubChem CID53386359
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCn1cc(C(=O)O)cn1
InChIInChI=1S/C26H30N6O3/c1-15-10-17(11-16(2)19(15)7-9-32-14-18(13-27-32)25(33)34)23-28-24(35-30-23)22-20-6-8-26(3,4)12-21(20)31(5)29-22/h10-11,13-14H,6-9,12H2,1-5H3,(H,33,34)
InChIKeyQZXSPGJKUOTXFA-UHFFFAOYSA-N
XLogP4.41
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-2-hydroxyacetamide
CID 67415572
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-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-methylpropanoic acid
CID 67415102
3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
CID 67416932
tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
CID 123388286
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
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-[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
2-[2-(trifluoromethyl)-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]acetaldehyde
CID 58559274
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
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
2-[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]acetaldehyde
CID 58559358

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid (CID 53386359) is 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid is Cc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid?
The InChIKey is QZXSPGJKUOTXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-15-10-17(11-16(2)19(15)7-9-32-14-18(13-27-32)25(33)34)23-28-24(35-30-23)22-20-6-8-26(3,4)12-21(20)31(5)29-22/h10-11,13-14H,6-9,12H2,1-5H3,(H,33,34).
What are the key properties of 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid?
1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 474.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 53386359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).