N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide

C21H22N4O2 — CID 24817547

IUPACN-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C21H22N4O2/c1-21(2)11-18(23-20(26)15-7-6-10-24(27)14-15)17-13-22-25(19(17)12-21)16-8-4-3-5-9-16/h3-10,13-14,18H,11-12H2,1-2H3,(H,23,26)
InChIKeyNPWBBWWNDOZAAS-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.95
Rot. Bonds3

About N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide

N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 24817547) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID24817547
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C21H22N4O2/c1-21(2)11-18(23-20(26)15-7-6-10-24(27)14-15)17-13-22-25(19(17)12-21)16-8-4-3-5-9-16/h3-10,13-14,18H,11-12H2,1-2H3,(H,23,26)
InChIKeyNPWBBWWNDOZAAS-UHFFFAOYSA-N
XLogP2.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide (CID 24817547) is N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide is CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)c2ccc[n+]([O-])c2)C1.
What is the InChIKey of N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is NPWBBWWNDOZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21(2)11-18(23-20(26)15-7-6-10-24(27)14-15)17-13-22-25(19(17)12-21)16-8-4-3-5-9-16/h3-10,13-14,18H,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide?
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 24817547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).