N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide

C19H20N4O7 — CID 1110734

IUPACN-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)NN[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O7/c1-28-11-6-4-10(5-7-11)18(24)20-17-16(21-22-19(17)25)12-8-14(29-2)15(30-3)9-13(12)23(26)27/h4-9,16-17,21H,1-3H3,(H,20,24)(H,22,25)/t16-,17+/m1/s1
InChIKeyNPOPCGKCEPVVQJ-SJORKVTESA-N
MW416.39 g/mol
LogP1.09
Rot. Bonds7

About N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide

N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide (PubChem CID 1110734) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide
PubChem CID1110734
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC NameN-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C(=O)NN[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O7/c1-28-11-6-4-10(5-7-11)18(24)20-17-16(21-22-19(17)25)12-8-14(29-2)15(30-3)9-13(12)23(26)27/h4-9,16-17,21H,1-3H3,(H,20,24)(H,22,25)/t16-,17+/m1/s1
InChIKeyNPOPCGKCEPVVQJ-SJORKVTESA-N
XLogP1.09
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-methoxy-N-[(4S,5S)-3-oxo-5-phenylpyrazolidin-4-yl]benzamide
CID 126061360
N-[(3R,4R)-3-(4-methoxyphenyl)-5-oxopyrazolidin-4-yl]-3-methylbenzamide
CID 40931927
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360524
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 3577709
4-methoxy-N-[2-nitro-5-(2H-triazol-4-yl)phenyl]benzamide
CID 59736952
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
CID 43594209

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide (CID 1110734) is N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H]2C(=O)NN[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide?
The InChIKey is NPOPCGKCEPVVQJ-SJORKVTESA-N. The full InChI is InChI=1S/C19H20N4O7/c1-28-11-6-4-10(5-7-11)18(24)20-17-16(21-22-19(17)25)12-8-14(29-2)15(30-3)9-13(12)23(26)27/h4-9,16-17,21H,1-3H3,(H,20,24)(H,22,25)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide?
N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide has a molecular weight of 416.39 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-(4,5-dimethoxy-2-nitrophenyl)-5-oxopyrazolidin-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 1110734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).