N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

C22H27N3O2 — CID 98404536

IUPACN'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c(C)n1-c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-14-10-20(15(2)25(14)19-6-4-3-5-7-19)22(27)24-23-21(26)13-18-12-16-8-9-17(18)11-16/h3-7,10,16-18H,8-9,11-13H2,1-2H3,(H,23,26)(H,24,27)/t16-,17-,18-/m1/s1
InChIKeyLGPWCQUNYSZTDF-KZNAEPCWSA-N
MW365.48 g/mol
LogP3.68
Rot. Bonds4

About N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (PubChem CID 98404536) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
PubChem CID98404536
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c(C)n1-c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-14-10-20(15(2)25(14)19-6-4-3-5-7-19)22(27)24-23-21(26)13-18-12-16-8-9-17(18)11-16/h3-7,10,16-18H,8-9,11-13H2,1-2H3,(H,23,26)(H,24,27)/t16-,17-,18-/m1/s1
InChIKeyLGPWCQUNYSZTDF-KZNAEPCWSA-N
XLogP3.68
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 51186275
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-2-(2-phenoxyethoxy)benzohydrazide
CID 11944432
N'-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 3481962
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 24540990
2,5-dimethyl-N'-(4-phenoxybutanoyl)-1-phenylpyrrole-3-carbohydrazide
CID 40713988
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 11944444
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9472433
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932785
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methylphenyl)acetamide
CID 11923124
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916727
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The IUPAC name of N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (CID 98404536) is N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c(C)n1-c1ccccc1.
What is the InChIKey of N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The InChIKey is LGPWCQUNYSZTDF-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14-10-20(15(2)25(14)19-6-4-3-5-7-19)22(27)24-23-21(26)13-18-12-16-8-9-17(18)11-16/h3-7,10,16-18H,8-9,11-13H2,1-2H3,(H,23,26)(H,24,27)/t16-,17-,18-/m1/s1.
What are the key properties of N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide has a molecular weight of 365.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is sourced from PubChem (CID 98404536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).