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

C21H27N3O4 — CID 2085356

IUPAC4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)ccc2C(C)C)c1C
InChIInChI=1S/C21H27N3O4/c1-11(2)16-8-7-12(3)9-17(16)28-10-18(26)23-24-21(27)20-13(4)19(15(6)25)14(5)22-20/h7-9,11,22H,10H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyBBGQHAOUHJXWGI-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.11
Rot. Bonds6

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

4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 2085356) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID2085356
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)ccc2C(C)C)c1C
InChIInChI=1S/C21H27N3O4/c1-11(2)16-8-7-12(3)9-17(16)28-10-18(26)23-24-21(27)20-13(4)19(15(6)25)14(5)22-20/h7-9,11,22H,10H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyBBGQHAOUHJXWGI-UHFFFAOYSA-N
XLogP3.11
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.11
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-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide (CID 2085356) is 4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide is CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)COc2cc(C)ccc2C(C)C)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is BBGQHAOUHJXWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-11(2)16-8-7-12(3)9-17(16)28-10-18(26)23-24-21(27)20-13(4)19(15(6)25)14(5)22-20/h7-9,11,22H,10H2,1-6H3,(H,23,26)(H,24,27).
What are the key properties of 4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide?
4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 385.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 2085356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).