N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

C23H22N4O2 — CID 41388627

IUPACN'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)CCc2ccc(C#N)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H22N4O2/c1-16-14-21(17(2)27(16)20-6-4-3-5-7-20)23(29)26-25-22(28)13-12-18-8-10-19(15-24)11-9-18/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyDXRQTWCHTBQKJB-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.36
Rot. Bonds5

About N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (PubChem CID 41388627) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
PubChem CID41388627
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)CCc2ccc(C#N)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H22N4O2/c1-16-14-21(17(2)27(16)20-6-4-3-5-7-20)23(29)26-25-22(28)13-12-18-8-10-19(15-24)11-9-18/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyDXRQTWCHTBQKJB-UHFFFAOYSA-N
XLogP3.36
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-phenyl-N'-(3-phenylpropanoyl)pyrrole-3-carbohydrazide
CID 40714000
N'-[3-(3,4-difluorophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 55616762
2,5-dimethyl-N'-(4-phenoxybutanoyl)-1-phenylpyrrole-3-carbohydrazide
CID 40713988
2,5-dimethyl-N'-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-1-phenylpyrrole-3-carbohydrazide
CID 55712838
N'-(3-indol-1-ylpropanoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 27683785
1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
CID 146154363
4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
CID 27683580
2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
N'-(2-ethoxybenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 27683540
N'-[2-(4-cyanophenoxy)acetyl]-5-methyl-1-phenylpyrazole-4-carbohydrazide
CID 25395657
methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
CID 40714036
2,5-dimethyl-1-phenyl-N'-[(E)-2-phenylethenyl]sulfonylpyrrole-3-carbohydrazide
CID 8505015

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The IUPAC name of N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (CID 41388627) is N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)CCc2ccc(C#N)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The InChIKey is DXRQTWCHTBQKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-16-14-21(17(2)27(16)20-6-4-3-5-7-20)23(29)26-25-22(28)13-12-18-8-10-19(15-24)11-9-18/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide has a molecular weight of 386.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-cyanophenyl)propanoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is sourced from PubChem (CID 41388627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).