N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol

C29H37N6O11PS — CID 158279264

IUPACN-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol
SMILESCCO[P@@](C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1.O=[N+]([O-])c1ccn(CO)n1
InChIInChI=1S/C25H32N3O8PS.C4H5N3O3/c1-6-34-37(4,30)17-28-12-11-24(27-28)26-25(29)19-13-21(35-18(2)16-33-3)15-22(14-19)36-20-7-9-23(10-8-20)38(5,31)32;8-3-6-2-1-4(5-6)7(9)10/h7-15,18H,6,16-17H2,1-5H3,(H,26,27,29);1-2,8H,3H2/t18-,37+;/m0./s1
InChIKeyGJZVFLSSTDOJIF-QNJGJECVSA-N
MW708.69 g/mol
LogP4.39
Rot. Bonds15

About N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol

N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol (PubChem CID 158279264) has the molecular formula C29H37N6O11PS and a molecular weight of 708.69 g/mol. Its IUPAC name is N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol.

Molecular Properties

Compound NameN-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol
PubChem CID158279264
Molecular FormulaC29H37N6O11PS
Molecular Weight708.69 g/mol
Exact Mass708.20
IUPAC NameN-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol
SMILESCCO[P@@](C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1.O=[N+]([O-])c1ccn(CO)n1
InChIInChI=1S/C25H32N3O8PS.C4H5N3O3/c1-6-34-37(4,30)17-28-12-11-24(27-28)26-25(29)19-13-21(35-18(2)16-33-3)15-22(14-19)36-20-7-9-23(10-8-20)38(5,31)32;8-3-6-2-1-4(5-6)7(9)10/h7-15,18H,6,16-17H2,1-5H3,(H,26,27,29);1-2,8H,3H2/t18-,37+;/m0./s1
InChIKeyGJZVFLSSTDOJIF-QNJGJECVSA-N
XLogP4.39
TPSA216.24 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.69
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 58266185
3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 140540583
N-[5-[[ethoxy(methyl)phosphoryl]methyl]pyrazin-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 58266122
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(2S)-1-phenylpropan-2-yl]oxybenzamide;methane
CID 157488269
ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid
CID 58266028
3-[4-(dimethylsulfamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69187173
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 87420234
3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66920856
3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
CID 11525987

Frequently Asked Questions

What is the IUPAC name of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol?
The IUPAC name of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol (CID 158279264) is N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol.
What is the SMILES notation for N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol?
The canonical SMILES for N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol is CCO[P@@](C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1.O=[N+]([O-])c1ccn(CO)n1.
What is the InChIKey of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol?
The InChIKey is GJZVFLSSTDOJIF-QNJGJECVSA-N. The full InChI is InChI=1S/C25H32N3O8PS.C4H5N3O3/c1-6-34-37(4,30)17-28-12-11-24(27-28)26-25(29)19-13-21(35-18(2)16-33-3)15-22(14-19)36-20-7-9-23(10-8-20)38(5,31)32;8-3-6-2-1-4(5-6)7(9)10/h7-15,18H,6,16-17H2,1-5H3,(H,26,27,29);1-2,8H,3H2/t18-,37+;/m0./s1.
What are the key properties of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol?
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol has a molecular weight of 708.69 g/mol, XLogP of 4.39, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol is sourced from PubChem (CID 158279264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).