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]ethyl]pyrazole-3-carboxylic acid

C26H30N6O3 — CID 53386407

IUPAC2-[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-3-carboxylic acid
SMILESCc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCn1nccc1C(=O)O
InChIInChI=1S/C26H30N6O3/c1-15-12-17(13-16(2)18(15)8-11-32-20(25(33)34)7-10-27-32)23-28-24(35-30-23)22-19-6-9-26(3,4)14-21(19)31(5)29-22/h7,10,12-13H,6,8-9,11,14H2,1-5H3,(H,33,34)
InChIKeySKLYEVBNIPZIGH-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.41
Rot. Bonds6

About 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]ethyl]pyrazole-3-carboxylic acid

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]ethyl]pyrazole-3-carboxylic acid (PubChem CID 53386407) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 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]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[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-3-carboxylic acid
PubChem CID53386407
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name2-[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-3-carboxylic acid
SMILESCc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCn1nccc1C(=O)O
InChIInChI=1S/C26H30N6O3/c1-15-12-17(13-16(2)18(15)8-11-32-20(25(33)34)7-10-27-32)23-28-24(35-30-23)22-19-6-9-26(3,4)14-21(19)31(5)29-22/h7,10,12-13H,6,8-9,11,14H2,1-5H3,(H,33,34)
InChIKeySKLYEVBNIPZIGH-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 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]ethyl]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 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]ethyl]pyrazole-3-carboxylic acid (CID 53386407) is 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]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 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]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 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]ethyl]pyrazole-3-carboxylic acid is Cc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCn1nccc1C(=O)O.
What is the InChIKey of 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]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is SKLYEVBNIPZIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-15-12-17(13-16(2)18(15)8-11-32-20(25(33)34)7-10-27-32)23-28-24(35-30-23)22-19-6-9-26(3,4)14-21(19)31(5)29-22/h7,10,12-13H,6,8-9,11,14H2,1-5H3,(H,33,34).
What are the key properties of 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]ethyl]pyrazole-3-carboxylic acid?
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]ethyl]pyrazole-3-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 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]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 53386407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).