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

C22H21ClN6O2 — CID 118736131

IUPAC2-chloro-N-(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)cc1Cl)C3
InChIInChI=1S/C22H21ClN6O2/c1-13-3-6-19(30)20-16-12-22(2,8-7-18(16)26-29(13)20)25-21(31)15-5-4-14(11-17(15)23)28-10-9-24-27-28/h3-6,9-11,30H,7-8,12H2,1-2H3,(H,25,31)
InChIKeyNUUBWGQWBSPCOM-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.26
Rot. Bonds3

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

2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide (PubChem CID 118736131) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-chloro-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 Name2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
PubChem CID118736131
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name2-chloro-N-(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)cc1Cl)C3
InChIInChI=1S/C22H21ClN6O2/c1-13-3-6-19(30)20-16-12-22(2,8-7-18(16)26-29(13)20)25-21(31)15-5-4-14(11-17(15)23)28-10-9-24-27-28/h3-6,9-11,30H,7-8,12H2,1-2H3,(H,25,31)
InChIKeyNUUBWGQWBSPCOM-UHFFFAOYSA-N
XLogP3.26
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide
CID 118736124
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(1,2,4-triazol-4-yl)benzamide
CID 118736129
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 118736130
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
2,6-dichloro-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122193791
1-[3-chloro-4-[(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 145985550
2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)benzamide
CID 118736128
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 8
CID 122472993
US10351558, Example 38
CID 122473050
US10351558, Example 51
CID 122473055
US10351558, Example 53
CID 122473069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-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 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) is 2-chloro-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 2-chloro-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 2-chloro-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)cc1Cl)C3.
What is the InChIKey of 2-chloro-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 NUUBWGQWBSPCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-13-3-6-19(30)20-16-12-22(2,8-7-18(16)26-29(13)20)25-21(31)15-5-4-14(11-17(15)23)28-10-9-24-27-28/h3-6,9-11,30H,7-8,12H2,1-2H3,(H,25,31).
What are the key properties of 2-chloro-N-(10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)-4-(triazol-1-yl)benzamide?
2-chloro-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 436.90 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 118736131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).