N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide

C21H23N3O3 — CID 166316151

IUPACN-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide
SMILESCc1ccc(C2(CNC(=O)c3ccc4c(=O)[nH][nH]c4c3)CCOCC2)cc1
InChIInChI=1S/C21H23N3O3/c1-14-2-5-16(6-3-14)21(8-10-27-11-9-21)13-22-19(25)15-4-7-17-18(12-15)23-24-20(17)26/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyQQGCIXGOYQCKMU-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.64
Rot. Bonds4

About N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide

N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide (PubChem CID 166316151) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide
PubChem CID166316151
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide
SMILESCc1ccc(C2(CNC(=O)c3ccc4c(=O)[nH][nH]c4c3)CCOCC2)cc1
InChIInChI=1S/C21H23N3O3/c1-14-2-5-16(6-3-14)21(8-10-27-11-9-21)13-22-19(25)15-4-7-17-18(12-15)23-24-20(17)26/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyQQGCIXGOYQCKMU-UHFFFAOYSA-N
XLogP2.64
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
3,4-difluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450150
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,3-dimethyl-1,4-dihydroquinoxaline-6-carboxamide
CID 91901459
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 56819138
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100535416
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 60573422
4-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100542760
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,6-dimethylbenzamide
CID 71869222
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-propylbenzamide
CID 27450093
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449958

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide?
The IUPAC name of N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide (CID 166316151) is N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide.
What is the SMILES notation for N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide?
The canonical SMILES for N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide is Cc1ccc(C2(CNC(=O)c3ccc4c(=O)[nH][nH]c4c3)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide?
The InChIKey is QQGCIXGOYQCKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-2-5-16(6-3-14)21(8-10-27-11-9-21)13-22-19(25)15-4-7-17-18(12-15)23-24-20(17)26/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H2,23,24,26).
What are the key properties of N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide?
N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide is sourced from PubChem (CID 166316151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).