N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide

C21H27N3O2 — CID 24791451

IUPACN-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide
SMILESCc1cccc(-n2ncc3c2CCCC3NC(=O)C2CCOCC2)c1C
InChIInChI=1S/C21H27N3O2/c1-14-5-3-7-19(15(14)2)24-20-8-4-6-18(17(20)13-22-24)23-21(25)16-9-11-26-12-10-16/h3,5,7,13,16,18H,4,6,8-12H2,1-2H3,(H,23,25)
InChIKeyZOSZTFNAIQKMKX-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.41
Rot. Bonds3

About N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide

N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide (PubChem CID 24791451) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide
PubChem CID24791451
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide
SMILESCc1cccc(-n2ncc3c2CCCC3NC(=O)C2CCOCC2)c1C
InChIInChI=1S/C21H27N3O2/c1-14-5-3-7-19(15(14)2)24-20-8-4-6-18(17(20)13-22-24)23-21(25)16-9-11-26-12-10-16/h3,5,7,13,16,18H,4,6,8-12H2,1-2H3,(H,23,25)
InChIKeyZOSZTFNAIQKMKX-UHFFFAOYSA-N
XLogP3.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide?
The IUPAC name of N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide (CID 24791451) is N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide is Cc1cccc(-n2ncc3c2CCCC3NC(=O)C2CCOCC2)c1C.
What is the InChIKey of N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide?
The InChIKey is ZOSZTFNAIQKMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-5-3-7-19(15(14)2)24-20-8-4-6-18(17(20)13-22-24)23-21(25)16-9-11-26-12-10-16/h3,5,7,13,16,18H,4,6,8-12H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide?
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide is sourced from PubChem (CID 24791451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).