N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide

C22H22N6O2 — CID 118736124

IUPACN-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
SMILESCc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnn2)cc1)C3
InChIInChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-13-22(2,10-9-18(17)25-28(14)20)24-21(30)15-4-6-16(7-5-15)27-12-11-23-26-27/h3-8,11-12,29H,9-10,13H2,1-2H3,(H,24,30)
InChIKeyJXUHWRAICGRTPX-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.61
Rot. Bonds3

About N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide

N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide (PubChem CID 118736124) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
PubChem CID118736124
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
SMILESCc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnn2)cc1)C3
InChIInChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-13-22(2,10-9-18(17)25-28(14)20)24-21(30)15-4-6-16(7-5-15)27-12-11-23-26-27/h3-8,11-12,29H,9-10,13H2,1-2H3,(H,24,30)
InChIKeyJXUHWRAICGRTPX-UHFFFAOYSA-N
XLogP2.61
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2r)-10-Hydroxy-2,7-Dimethyl-1,2,3,4-Tetrahydropyrido[1,2-B]indazol-2-Yl]-4-(4h-1,2,4-Triazol-4-Yl)benzamide
CID 122473225
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
CID 118736131
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-imidazol-1-ylbenzamide
CID 118736133
4-cyano-2-fluoro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide
CID 118736125
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-pyrazol-1-ylbenzamide
CID 118736134
US10351558, Example 51
CID 122473055
3-Ethyl-2-(hydroxy-diphenyl-methyl)-6-methoxy-pyrazolo[1,5-a]pyridine-5-carboxylic acid (1-ethyl-1H-pyrazol-4-yl)-amide
CID 168678804
3-Ethyl-2-(hydroxy-diphenyl-methyl)-pyrazolo[1,5-a]pyridine-5-carboxylic acid (1-ethyl-1H-pyrazol-4-yl)-amide
CID 168678806
4-fluoro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide
CID 118736126
4-cyano-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide
CID 118736127
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-2-yl)benzamide
CID 118736132
N-(2-hydroxyphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 145968631

Frequently Asked Questions

What is the IUPAC name of N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide?
The IUPAC name of N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide (CID 118736124) is N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide.
What is the SMILES notation for N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide?
The canonical SMILES for N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide is Cc1ccc(O)c2c3c(nn12)CCC(C)(NC(=O)c1ccc(-n2ccnn2)cc1)C3.
What is the InChIKey of N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide?
The InChIKey is JXUHWRAICGRTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-13-22(2,10-9-18(17)25-28(14)20)24-21(30)15-4-6-16(7-5-15)27-12-11-23-26-27/h3-8,11-12,29H,9-10,13H2,1-2H3,(H,24,30).
What are the key properties of N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide?
N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide has a molecular weight of 402.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 118736124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).