4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide

C19H23N3O4 — CID 9393868

IUPAC4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C19H23N3O4/c1-10-6-11(2)8-15(7-10)26-9-16(24)21-22-19(25)18-12(3)17(14(5)23)13(4)20-18/h6-8,20H,9H2,1-5H3,(H,21,24)(H,22,25)
InChIKeySVSDJGCOFGNTJD-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.29
Rot. Bonds5

About 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide

4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide (PubChem CID 9393868) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
PubChem CID9393868
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C19H23N3O4/c1-10-6-11(2)8-15(7-10)26-9-16(24)21-22-19(25)18-12(3)17(14(5)23)13(4)20-18/h6-8,20H,9H2,1-5H3,(H,21,24)(H,22,25)
InChIKeySVSDJGCOFGNTJD-UHFFFAOYSA-N
XLogP2.29
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide (CID 9393868) is 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide is CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)cc(C)c2)c1C.
What is the InChIKey of 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The InChIKey is SVSDJGCOFGNTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-10-6-11(2)8-15(7-10)26-9-16(24)21-22-19(25)18-12(3)17(14(5)23)13(4)20-18/h6-8,20H,9H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide has a molecular weight of 357.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9393868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).