N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

C21H23N3O2 — CID 3481962

IUPACN'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)C2CC3C=CC2C3)c(C)n1-c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-13-10-18(14(2)24(13)17-6-4-3-5-7-17)20(25)22-23-21(26)19-12-15-8-9-16(19)11-15/h3-10,15-16,19H,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyMAUUEIYFIFXFPJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.07
Rot. Bonds3

About N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (PubChem CID 3481962) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
PubChem CID3481962
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)C2CC3C=CC2C3)c(C)n1-c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-13-10-18(14(2)24(13)17-6-4-3-5-7-17)20(25)22-23-21(26)19-12-15-8-9-16(19)11-15/h3-10,15-16,19H,11-12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyMAUUEIYFIFXFPJ-UHFFFAOYSA-N
XLogP3.07
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 98404536
4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
CID 27683580
methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
CID 40714036
N-[2-[2-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 2437967
N'-(3,4-difluorobenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 40673432
2,5-dimethyl-1-phenyl-N'-(3-phenylpropanoyl)pyrrole-3-carbohydrazide
CID 40714000
N'-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-6-oxo-1H-pyridazine-3-carbohydrazide
CID 2403352
N'-(3,5-dimethoxy-4-methylbenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 30475355
N'-(2-ethoxybenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 27683540
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925505

Frequently Asked Questions

What is the IUPAC name of N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The IUPAC name of N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (CID 3481962) is N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)C2CC3C=CC2C3)c(C)n1-c1ccccc1.
What is the InChIKey of N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The InChIKey is MAUUEIYFIFXFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-10-18(14(2)24(13)17-6-4-3-5-7-17)20(25)22-23-21(26)19-12-15-8-9-16(19)11-15/h3-10,15-16,19H,11-12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide has a molecular weight of 349.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is sourced from PubChem (CID 3481962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).