3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide

C23H24N4O5 — CID 71540507

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H24N4O5/c1-16(15-31-3)32-20-13-17(8-9-18-6-4-5-7-21(18)27(29)30)12-19(14-20)23(28)24-22-10-11-26(2)25-22/h4-14,16H,15H2,1-3H3,(H,24,25,28)/b9-8+/t16-/m0/s1
InChIKeyKXQZMOPANWQHEO-FDMDGMSGSA-N
MW436.47 g/mol
LogP4.16
Rot. Bonds9

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide (PubChem CID 71540507) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide
PubChem CID71540507
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C23H24N4O5/c1-16(15-31-3)32-20-13-17(8-9-18-6-4-5-7-21(18)27(29)30)12-19(14-20)23(28)24-22-10-11-26(2)25-22/h4-14,16H,15H2,1-3H3,(H,24,25,28)/b9-8+/t16-/m0/s1
InChIKeyKXQZMOPANWQHEO-FDMDGMSGSA-N
XLogP4.16
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide (CID 71540507) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide is COC[C@H](C)Oc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide?
The InChIKey is KXQZMOPANWQHEO-FDMDGMSGSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-16(15-31-3)32-20-13-17(8-9-18-6-4-5-7-21(18)27(29)30)12-19(14-20)23(28)24-22-10-11-26(2)25-22/h4-14,16H,15H2,1-3H3,(H,24,25,28)/b9-8+/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide has a molecular weight of 436.47 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(2-nitrophenyl)ethenyl]benzamide is sourced from PubChem (CID 71540507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).