3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide

C14H17N3O — CID 100793902

IUPAC3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide
SMILESCc1ccc(C)n1Cc1cccc(C(=O)NN)c1
InChIInChI=1S/C14H17N3O/c1-10-6-7-11(2)17(10)9-12-4-3-5-13(8-12)14(18)16-15/h3-8H,9,15H2,1-2H3,(H,16,18)
InChIKeyOWJOVMXJCQVKLB-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.76
Rot. Bonds3

About 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide

3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide (PubChem CID 100793902) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide
PubChem CID100793902
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide
SMILESCc1ccc(C)n1Cc1cccc(C(=O)NN)c1
InChIInChI=1S/C14H17N3O/c1-10-6-7-11(2)17(10)9-12-4-3-5-13(8-12)14(18)16-15/h3-8H,9,15H2,1-2H3,(H,16,18)
InChIKeyOWJOVMXJCQVKLB-UHFFFAOYSA-N
XLogP1.76
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2,5-dimethylpyrrol-1-yl)methyl]phenyl]ethanone
CID 135176722
3-(pyrrol-1-ylmethyl)benzohydrazide
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3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzohydrazide
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3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 55214615
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CID 63573220
3-(diethylaminomethyl)benzohydrazide
CID 63571195
3-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzohydrazide
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3-[(2-methylmorpholin-4-yl)methyl]benzohydrazide
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3-[(4-ethylpiperidin-1-yl)methyl]benzohydrazide
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3-(cyanomethyl)benzohydrazide
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CID 20555786

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide (CID 100793902) is 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide is Cc1ccc(C)n1Cc1cccc(C(=O)NN)c1.
What is the InChIKey of 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide?
The InChIKey is OWJOVMXJCQVKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-6-7-11(2)17(10)9-12-4-3-5-13(8-12)14(18)16-15/h3-8H,9,15H2,1-2H3,(H,16,18).
What are the key properties of 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide?
3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide has a molecular weight of 243.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 100793902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).