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

C18H20ClN3O4 — CID 24982704

IUPAC4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C18H20ClN3O4/c1-9-7-13(19)5-6-14(9)26-8-15(24)21-22-18(25)17-10(2)16(12(4)23)11(3)20-17/h5-7,20H,8H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyNWZUFIFJTUUSQG-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.64
Rot. Bonds5

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

4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide (PubChem CID 24982704) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
PubChem CID24982704
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C18H20ClN3O4/c1-9-7-13(19)5-6-14(9)26-8-15(24)21-22-18(25)17-10(2)16(12(4)23)11(3)20-17/h5-7,20H,8H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyNWZUFIFJTUUSQG-UHFFFAOYSA-N
XLogP2.64
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.64
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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Related Compounds

4-acetyl-N'-[2-(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 9393868
4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 2085356
4-acetyl-N'-(5-chloro-2-methoxybenzoyl)-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 2102670
4-acetyl-N-(5-chloro-2-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867009
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-chloro-4-fluorophenoxy)ethanone
CID 2668140
ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4820861
4-acetyl-N'-[2-(2-fluorophenoxy)propanoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 17466096
4-acetyl-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 25984686
4-acetyl-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 25984687
4-acetyl-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 31721132
4-acetyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 31721136
4-acetyl-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 37176079

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide (CID 24982704) is 4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide is CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2ccc(Cl)cc2C)c1C.
What is the InChIKey of 4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The InChIKey is NWZUFIFJTUUSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-9-7-13(19)5-6-14(9)26-8-15(24)21-22-18(25)17-10(2)16(12(4)23)11(3)20-17/h5-7,20H,8H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of 4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
4-acetyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide has a molecular weight of 377.83 g/mol, XLogP of 2.64, 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-(4-chloro-2-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 24982704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).