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

C17H19N3O3 — CID 4788129

IUPAC4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C17H19N3O3/c1-9-5-7-13(8-6-9)16(22)19-20-17(23)15-10(2)14(12(4)21)11(3)18-15/h5-8,18H,1-4H3,(H,19,22)(H,20,23)
InChIKeyNBCYXVVDEZSBTL-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.22
Rot. Bonds3

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

4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide (PubChem CID 4788129) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide
PubChem CID4788129
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C17H19N3O3/c1-9-5-7-13(8-6-9)16(22)19-20-17(23)15-10(2)14(12(4)21)11(3)18-15/h5-8,18H,1-4H3,(H,19,22)(H,20,23)
InChIKeyNBCYXVVDEZSBTL-UHFFFAOYSA-N
XLogP2.22
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide (CID 4788129) is 4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide is CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide?
The InChIKey is NBCYXVVDEZSBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-9-5-7-13(8-6-9)16(22)19-20-17(23)15-10(2)14(12(4)21)11(3)18-15/h5-8,18H,1-4H3,(H,19,22)(H,20,23).
What are the key properties of 4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide?
4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide has a molecular weight of 313.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N'-(4-methylbenzoyl)-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 4788129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).