1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride

C21H21ClN6O3 — CID 129052017

IUPAC1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride
SMILESCl.NCCNc1ccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N6O3.ClH/c22-7-8-23-18-5-1-14(9-20(18)27(29)30)12-26-13-17(4-6-21(26)28)15-2-3-16-11-24-25-19(16)10-15;/h1-6,9-11,13,23H,7-8,12,22H2,(H,24,25);1H
InChIKeyXYYYQDUPBQIALQ-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.14
Rot. Bonds7

About 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride

1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride (PubChem CID 129052017) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride
PubChem CID129052017
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride
SMILESCl.NCCNc1ccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N6O3.ClH/c22-7-8-23-18-5-1-14(9-20(18)27(29)30)12-26-13-17(4-6-21(26)28)15-2-3-16-11-24-25-19(16)10-15;/h1-6,9-11,13,23H,7-8,12,22H2,(H,24,25);1H
InChIKeyXYYYQDUPBQIALQ-UHFFFAOYSA-N
XLogP3.14
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluoro-3-nitrophenyl)methyl]-5-(1H-indazol-6-yl)pyridin-2-one
CID 129052059
N-[3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]phenyl]acetamide
CID 129052064
tert-butyl N-[3-[[5-(1H-indazol-6-yl)-2-oxo-1-pyridinyl]methyl]phenyl]carbamate
CID 140931435
5-(1H-indazol-6-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 129052048
1-[[2-(bromomethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;1-[[2-(hydroxymethyl)phenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one
CID 161240899
1-[(4-hydrazinyl-3-nitrophenyl)methyl]pyridin-2-one
CID 62246151
1-[[3-nitro-4-(propylamino)phenyl]methyl]pyrimidin-2-one
CID 62207614
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-3-methylpyridin-2-one
CID 63172349
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
5-(3-amino-1H-indazol-6-yl)-1-[(2-fluoro-3-nitrophenyl)methyl]pyridin-2-one
CID 129052055
5-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyridin-2-one
CID 129052076

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride?
The IUPAC name of 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride (CID 129052017) is 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride is Cl.NCCNc1ccc(Cn2cc(-c3ccc4cn[nH]c4c3)ccc2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride?
The InChIKey is XYYYQDUPBQIALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3.ClH/c22-7-8-23-18-5-1-14(9-20(18)27(29)30)12-26-13-17(4-6-21(26)28)15-2-3-16-11-24-25-19(16)10-15;/h1-6,9-11,13,23H,7-8,12,22H2,(H,24,25);1H.
What are the key properties of 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride?
1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride has a molecular weight of 440.89 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethylamino)-3-nitrophenyl]methyl]-5-(1H-indazol-6-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 129052017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).