4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide

C18H23N5O5 — CID 24619905

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
SMILESCOCCNC(=O)CNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H23N5O5/c1-12-17(23(26)27)13(2)22(21-12)11-14-4-6-15(7-5-14)18(25)20-10-16(24)19-8-9-28-3/h4-7H,8-11H2,1-3H3,(H,19,24)(H,20,25)
InChIKeyJFJCVXPEBYYINN-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.95
Rot. Bonds9

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide (PubChem CID 24619905) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
PubChem CID24619905
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
SMILESCOCCNC(=O)CNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H23N5O5/c1-12-17(23(26)27)13(2)22(21-12)11-14-4-6-15(7-5-14)18(25)20-10-16(24)19-8-9-28-3/h4-7H,8-11H2,1-3H3,(H,19,24)(H,20,25)
InChIKeyJFJCVXPEBYYINN-UHFFFAOYSA-N
XLogP0.95
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
CID 46451174
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
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4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide (CID 24619905) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide is COCCNC(=O)CNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide?
The InChIKey is JFJCVXPEBYYINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-12-17(23(26)27)13(2)22(21-12)11-14-4-6-15(7-5-14)18(25)20-10-16(24)19-8-9-28-3/h4-7H,8-11H2,1-3H3,(H,19,24)(H,20,25).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide has a molecular weight of 389.41 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 24619905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).